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OTAVA-ZINC05013218

 MMsINC code: MMs02587146
Type: Neutral
Formula: C21H14N4S
SMILES:   s1cc(nc1/C(=C\c1c[nH]nc1-c1ccccc1)/C#N)-c1ccccc1
InChI:   InChI=1/C21H14N4S/c22-12-17(21-24-19(14-26-21)15-7-3-1-4-8-15)11-18-13-23-25-20(18)16-9-5-2-6-10-16/h1-11,13-14H,(H,23,25)/b17-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.437 g/mol  logS: -5.94697  SlogP: 5.26438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141797  Sterimol/B1: 2.8226  Sterimol/B2: 3.08437  Sterimol/B3: 5.04431
  Sterimol/B4: 5.71714  Sterimol/L: 18.6644 
 
 Surface and Volume Properties
  Accessible surface: 607.729  Positive charged surface: 287.418  Negative charged surface: 320.311  Volume: 337.5
  Hydrophobic surface: 460.846  Hydrophilic surface: 146.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.