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OAKWOOD-ZINC02528976

 MMsINC code: MMs02544770
Type: Neutral
Formula: C13H13NS
SMILES:   S(C)c1ccc(cc1)-c1cc(N)ccc1
InChI:   InChI=1/C13H13NS/c1-15-13-7-5-10(6-8-13)11-3-2-4-12(14)9-11/h2-9H,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.32 g/mol  logS: -4.55354  SlogP: 3.6577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00495875  Sterimol/B1: 2.37492  Sterimol/B2: 2.37519  Sterimol/B3: 3.37309
  Sterimol/B4: 5.22582  Sterimol/L: 14.4334 
 
 Surface and Volume Properties
  Accessible surface: 435.591  Positive charged surface: 222.619  Negative charged surface: 202.355  Volume: 220
  Hydrophobic surface: 331.754  Hydrophilic surface: 103.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.