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PUBCHEM-ZINC00882496

 MMsINC code: MMs02741106
Type: Neutral
Formula: C17H14N4OS
SMILES:   S(Cc1ccc(cc1)C#N)c1nnc(n1C)-c1ccc(O)cc1
InChI:   InChI=1/C17H14N4OS/c1-21-16(14-6-8-15(22)9-7-14)19-20-17(21)23-11-13-4-2-12(10-18)3-5-13/h2-9,22H,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.392 g/mol  logS: -5.94307  SlogP: 3.97728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320649  Sterimol/B1: 2.08156  Sterimol/B2: 3.06917  Sterimol/B3: 4.19277
  Sterimol/B4: 5.76384  Sterimol/L: 20.665 
 
 Surface and Volume Properties
  Accessible surface: 575.686  Positive charged surface: 323.1  Negative charged surface: 252.586  Volume: 301.5
  Hydrophobic surface: 371.118  Hydrophilic surface: 204.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.