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ASINEX-ZINC00234004

 MMsINC code: MMs00095376
Type: Neutral
Formula: C12H10ClN3OS
SMILES:   Clc1ccccc1NC(=O)CSc1ncccn1
InChI:   InChI=1/C12H10ClN3OS/c13-9-4-1-2-5-10(9)16-11(17)8-18-12-14-6-3-7-15-12/h1-7H,8H2,(H,16,17)

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Potential Energy
Epot(MMFF94)=51.7849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.751 g/mol  logS: -4.6416  SlogP: 2.8608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00874491  Sterimol/B1: 2.16813  Sterimol/B2: 2.50639  Sterimol/B3: 2.92862
  Sterimol/B4: 6.31311  Sterimol/L: 16.4992 
 
 Surface and Volume Properties
  Accessible surface: 487.988  Positive charged surface: 270.73  Negative charged surface: 217.258  Volume: 240.5
  Hydrophobic surface: 389.878  Hydrophilic surface: 98.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.