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ENAMINE-ZINC02629702

 MMsINC code: MMs01261384
Type: Neutral
Formula: C22H14N4O2S
SMILES:   s1c2c(nc1NC(=O)C1=NN(C(=O)c3c1cccc3)c1ccccc1)cccc2
InChI:   InChI=1/C22H14N4O2S/c27-20(24-22-23-17-12-6-7-13-18(17)29-22)19-15-10-4-5-11-16(15)21(28)26(25-19)14-8-2-1-3-9-14/h1-13H,(H,23,24,27)

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Potential Energy
Epot(MMFF94)=132.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.446 g/mol  logS: -7.1926  SlogP: 4.2995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169778  Sterimol/B1: 2.4824  Sterimol/B2: 3.06807  Sterimol/B3: 3.09573
  Sterimol/B4: 11.2067  Sterimol/L: 17.1198 
 
 Surface and Volume Properties
  Accessible surface: 640.9  Positive charged surface: 337.966  Negative charged surface: 302.934  Volume: 354.875
  Hydrophobic surface: 530.854  Hydrophilic surface: 110.046
 
 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.