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ASINEX-ZINC04897225

 MMsINC code: MMs00398096
Type: Tautomer
Formula: C13H14ClNS
SMILES:   Clc1ccccc1CNCc1sc(cc1)C
InChI:   InChI=1/C13H14ClNS/c1-10-6-7-12(16-10)9-15-8-11-4-2-3-5-13(11)14/h2-7,15H,8-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.781 g/mol  logS: -3.74763  SlogP: 4.53252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111355  Sterimol/B1: 2.45559  Sterimol/B2: 3.71265  Sterimol/B3: 3.96198
  Sterimol/B4: 5.24016  Sterimol/L: 14.8867 
 
 Surface and Volume Properties
  Accessible surface: 482.1  Positive charged surface: 247.775  Negative charged surface: 234.324  Volume: 240.875
  Hydrophobic surface: 460.189  Hydrophilic surface: 21.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00398095
ASINEX-ZINC04897225