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KEYORGANICS-ZINC01395990

 MMsINC code: MMs02103101
Type: Tautomer
Formula: C12H13ClN2S
SMILES:   Clc1sc(cn1)CN(Cc1ccccc1)C
InChI:   InChI=1/C12H13ClN2S/c1-15(8-10-5-3-2-4-6-10)9-11-7-14-12(13)16-11/h2-7H,8-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.769 g/mol  logS: -3.38281  SlogP: 3.9613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132275  Sterimol/B1: 2.28058  Sterimol/B2: 3.72152  Sterimol/B3: 4.10735
  Sterimol/B4: 5.20046  Sterimol/L: 14.7852 
 
 Surface and Volume Properties
  Accessible surface: 463.604  Positive charged surface: 251.884  Negative charged surface: 211.72  Volume: 234.25
  Hydrophobic surface: 424.911  Hydrophilic surface: 38.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02103100
KEYORGANICS-ZINC01395990