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PUBCHEM-ZINC01257666

 MMsINC code: MMs02791783
Type: Neutral
Formula: C14H11NOS
SMILES:   S=C=Nc1ccccc1-c1ccccc1CO
InChI:   InChI=1/C14H11NOS/c16-9-11-5-1-2-6-12(11)13-7-3-4-8-14(13)15-10-17/h1-8,16H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.314 g/mol  logS: -4.76587  SlogP: 3.8466  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.215762  Sterimol/B1: 3.45886  Sterimol/B2: 3.88715  Sterimol/B3: 4.47743
  Sterimol/B4: 6.02221  Sterimol/L: 12.1093 
 
 Surface and Volume Properties
  Accessible surface: 454.885  Positive charged surface: 225.507  Negative charged surface: 227.742  Volume: 230.25
  Hydrophobic surface: 299.565  Hydrophilic surface: 155.32
 
 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.