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PUBCHEM-ZINC04127890

 MMsINC code: MMs03093255
Type: Neutral
Formula: C20H15N5S
SMILES:   s1c2cc(N)ccc2nc1-c1cc2[nH]c(nc2cc1)-c1ccc(N)cc1
InChI:   InChI=1/C20H15N5S/c21-13-4-1-11(2-5-13)19-23-15-7-3-12(9-17(15)24-19)20-25-16-8-6-14(22)10-18(16)26-20/h1-10H,21-22H2,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.441 g/mol  logS: -7.30277  SlogP: 4.671  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.94186e-08  Sterimol/B1: 2.17708  Sterimol/B2: 2.19292  Sterimol/B3: 4.17598
  Sterimol/B4: 5.26534  Sterimol/L: 21.3424 
 
 Surface and Volume Properties
  Accessible surface: 610.02  Positive charged surface: 354.68  Negative charged surface: 255.34  Volume: 329
  Hydrophobic surface: 428.663  Hydrophilic surface: 181.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.