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CHEMBRIDGE-ZINC00077596

 MMsINC code: MMs00586439
Type: Neutral
Formula: C14H11NS
SMILES:   s1c2c(nc1-c1ccccc1)cc(cc2)C
InChI:   InChI=1/C14H11NS/c1-10-7-8-13-12(9-10)15-14(16-13)11-5-3-2-4-6-11/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.315 g/mol  logS: -5.22957  SlogP: 4.27172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00418724  Sterimol/B1: 2.18942  Sterimol/B2: 2.51243  Sterimol/B3: 2.85366
  Sterimol/B4: 5.57576  Sterimol/L: 14.8536 
 
 Surface and Volume Properties
  Accessible surface: 446.733  Positive charged surface: 234.853  Negative charged surface: 211.879  Volume: 222.875
  Hydrophobic surface: 420.761  Hydrophilic surface: 25.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.