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PUBCHEM-ZINC00711442

 MMsINC code: MMs02732059
Type: Neutral
Formula: C14H10N2S
SMILES:   s1c(nnc1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C14H10N2S/c1-3-7-11(8-4-1)13-15-16-14(17-13)12-9-5-2-6-10-12/h1-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.314 g/mol  logS: -6.09267  SlogP: 3.8721  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.20673e-07  Sterimol/B1: 2.17742  Sterimol/B2: 2.19258  Sterimol/B3: 3.57426
  Sterimol/B4: 3.98782  Sterimol/L: 15.984 
 
 Surface and Volume Properties
  Accessible surface: 458.801  Positive charged surface: 216.688  Negative charged surface: 242.113  Volume: 229.125
  Hydrophobic surface: 407.675  Hydrophilic surface: 51.126
 
 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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Ions/Tautomers related molecules: no related molecules available.