3D structure for 2-CHLORO-N-(3-CYANO-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHEN-2-YL)-5-DIETHYLSULFAMOYL-BENZAMIDE (DB06970)

1117937
  -OEChem-10051720543D

48 50  0     0  0  0  0  0  0999 V2000
   -0.3746    3.9451   -1.6400 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    1.3286    0.6661 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0096   -0.2800    1.2151 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3233   -0.7499    2.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3403    0.3006    1.3590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012    2.6882    0.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0883   -1.5780    0.0739 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777    0.4983   -0.1501 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145   -3.0949   -1.4273 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9915   -0.7816    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8277   -1.7910   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3747    0.4387    0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306   -0.9225   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    0.2884    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618   -1.0265   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941    0.1407   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9858    0.8928    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6474   -1.2789   -1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243   -2.4971   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8154    1.7944   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047    0.8558    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504    1.7156    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301   -2.1654   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5493    1.8671   -0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2904   -2.5245   -1.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1067   -3.6349    0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508    2.7670   -0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319    2.8041   -1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3870   -0.4411   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8204   -1.2352    0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9261   -2.2645   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8118   -2.5623    0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5230    0.3384    1.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8109    1.3794    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -0.2157   -0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8638   -0.9061   -1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4194   -0.5070   -1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7730   -2.9005   -1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005   -1.9585    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559    0.1059    1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6216    1.9135   -0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8106   -2.2784   -2.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0259   -2.9438   -1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5668   -3.3101   -2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0176   -4.2002    0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2579   -4.3238    0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1817   -3.2817    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1868    3.5562   -1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  6 22  2  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 16  1  0  0  0  0
  8 22  1  0  0  0  0
  8 35  1  0  0  0  0
  9 23  3  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 17 21  2  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 26  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 27  2  0  0  0  0
 21 40  1  0  0  0  0
 24 28  2  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06970

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MZCDQILVXXIMEV-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CCN(CC)S(=O)(=O)C1=CC=C(Cl)C(=C1)C(=O)NC1=C(C#N)C2=C(CCC2)S1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20ClN3O3S2/c1-3-23(4-2)28(25,26)12-8-9-16(20)14(10-12)18(24)22-19-15(11-21)13-6-5-7-17(13)27-19/h8-10H,3-7H2,1-2H3,(H,22,24)

> <INCHI_KEY>
MZCDQILVXXIMEV-UHFFFAOYSA-N

> <FORMULA>
C19H20ClN3O3S2

> <MOLECULAR_WEIGHT>
437.963

> <EXACT_MASS>
437.063460608

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.675320879820139e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
43.32145295225635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-{3-cyano-4H,5H,6H-cyclopenta[b]thiophen-2-yl}-5-(diethylsulfamoyl)benzamide

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
4.378833182333334

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.06171061237344

> <JCHEM_PKA_STRONGEST_BASIC>
-4.838150038057157

> <JCHEM_POLAR_SURFACE_AREA>
90.27000000000001

> <JCHEM_REFRACTIVITY>
112.65139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 2-CHLORO-N-(3-CYANO-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHEN-2-YL)-5-DIETHYLSULFAMOYL-BENZAMIDE (DB06970)

Structure for 2-CHLORO-N-(3-CYANO-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHEN-2-YL)-5-DIETHYLSULFAMOYL-BENZAMIDE (DB06970)