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ASINEX-ZINC00970536

 MMsINC code: MMs00226678
Type: Neutral
Formula: C21H17ClN2O2S
SMILES:   Clc1ccc(NC(=O)c2c3CCCc3sc2NC(=O)c2ccccc2)cc1
InChI:   InChI=1/C21H17ClN2O2S/c22-14-9-11-15(12-10-14)23-20(26)18-16-7-4-8-17(16)27-21(18)24-19(25)13-5-2-1-3-6-13/h1-3,5-6,9-12H,4,7-8H2,(H,23,26)(H,24,25)

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Potential Energy
Epot(MMFF94)=122.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.898 g/mol  logS: -6.59775  SlogP: 5.39474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570761  Sterimol/B1: 3.05101  Sterimol/B2: 3.90091  Sterimol/B3: 5.60394
  Sterimol/B4: 9.77469  Sterimol/L: 15.745 
 
 Surface and Volume Properties
  Accessible surface: 649.515  Positive charged surface: 336.366  Negative charged surface: 313.149  Volume: 356.375
  Hydrophobic surface: 585.736  Hydrophilic surface: 63.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.