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KEYORGANICS-ZINC01387593

 MMsINC code: MMs02097288
Type: Neutral
Formula: C19H15N3OS2
SMILES:   S(c1nc(SC)nc(-c2ccccc2)c1C#N)c1ccc(OC)cc1
InChI:   InChI=1/C19H15N3OS2/c1-23-14-8-10-15(11-9-14)25-18-16(12-20)17(21-19(22-18)24-2)13-6-4-3-5-7-13/h3-11H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.481 g/mol  logS: -7.86389  SlogP: 4.89698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136592  Sterimol/B1: 2.02142  Sterimol/B2: 3.37023  Sterimol/B3: 7.12918
  Sterimol/B4: 7.71171  Sterimol/L: 15.9789 
 
 Surface and Volume Properties
  Accessible surface: 611.849  Positive charged surface: 321.377  Negative charged surface: 286.499  Volume: 337.25
  Hydrophobic surface: 446.203  Hydrophilic surface: 165.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.