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KEYORGANICS-ZINC04003180

 MMsINC code: MMs02115876
Type: Neutral
Formula: C21H15N3O2S2
SMILES:   S1C=Cn2c1nc(-c1ccc(cc1)C)c2\C=C(\S(=O)(=O)c1ccccc1)/C#N
InChI:   InChI=1/C21H15N3O2S2/c1-15-7-9-16(10-8-15)20-19(24-11-12-27-21(24)23-20)13-18(14-22)28(25,26)17-5-3-2-4-6-17/h2-13H,1H3/b18-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.502 g/mol  logS: -6.97805  SlogP: 4.7308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847157  Sterimol/B1: 2.89642  Sterimol/B2: 3.45522  Sterimol/B3: 4.43771
  Sterimol/B4: 10.8584  Sterimol/L: 14.1215 
 
 Surface and Volume Properties
  Accessible surface: 617.713  Positive charged surface: 262.174  Negative charged surface: 355.539  Volume: 362.625
  Hydrophobic surface: 494.306  Hydrophilic surface: 123.407
 
 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.