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ASINEX-ZINC04938950

 MMsINC code: MMs00406452
Type: Neutral
Formula: C15H12N4OS
SMILES:   S1c2n(N=C1Cc1ccccc1)c(nn2)-c1ccoc1C
InChI:   InChI=1/C15H12N4OS/c1-10-12(7-8-20-10)14-16-17-15-19(14)18-13(21-15)9-11-5-3-2-4-6-11/h2-8H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.354 g/mol  logS: -6.07473  SlogP: 3.35649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079237  Sterimol/B1: 3.61338  Sterimol/B2: 3.62241  Sterimol/B3: 4.77285
  Sterimol/B4: 6.32541  Sterimol/L: 13.1134 
 
 Surface and Volume Properties
  Accessible surface: 504.727  Positive charged surface: 245.898  Negative charged surface: 258.829  Volume: 270.125
  Hydrophobic surface: 430.777  Hydrophilic surface: 73.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.