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ENAMINE-ZINC03887867

 MMsINC code: MMs01529008
Type: Neutral
Formula: C14H12N2S
SMILES:   s1c2c(nc1Cc1ccc(N)cc1)cccc2
InChI:   InChI=1/C14H12N2S/c15-11-7-5-10(6-8-11)9-14-16-12-3-1-2-4-13(12)17-14/h1-8H,9,15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.33 g/mol  logS: -3.42562  SlogP: 3.46927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125725  Sterimol/B1: 2.63945  Sterimol/B2: 2.97374  Sterimol/B3: 4.71715
  Sterimol/B4: 5.2796  Sterimol/L: 14.0169 
 
 Surface and Volume Properties
  Accessible surface: 467.325  Positive charged surface: 271.569  Negative charged surface: 195.756  Volume: 232.25
  Hydrophobic surface: 387.717  Hydrophilic surface: 79.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.