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ASINEX-ZINC00422402

 MMsINC code: MMs00134274
Type: Neutral
Formula: C16H15N3OS
SMILES:   S(Cc1ccccc1)c1nnc(n1C)-c1ccc(O)cc1
InChI:   InChI=1/C16H15N3OS/c1-19-15(13-7-9-14(20)10-8-13)17-18-16(19)21-11-12-5-3-2-4-6-12/h2-10,20H,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.382 g/mol  logS: -5.59214  SlogP: 4.1056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354393  Sterimol/B1: 2.08615  Sterimol/B2: 3.06512  Sterimol/B3: 4.18729
  Sterimol/B4: 5.79335  Sterimol/L: 18.763 
 
 Surface and Volume Properties
  Accessible surface: 542.129  Positive charged surface: 316.643  Negative charged surface: 225.486  Volume: 281.5
  Hydrophobic surface: 417.677  Hydrophilic surface: 124.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.