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ENAMINE-ZINC03353617

 MMsINC code: MMs01391181
Type: Neutral
Formula: C17H14N6O2S
SMILES:   S(C(C)C=1NC(=O)c2c(N=1)cccc2)c1nnnn1-c1ccc(O)cc1
InChI:   InChI=1/C17H14N6O2S/c1-10(15-18-14-5-3-2-4-13(14)16(25)19-15)26-17-20-21-22-23(17)11-6-8-12(24)9-7-11/h2-10,24H,1H3,(H,18,19,25)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=87.4738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.405 g/mol  logS: -5.24264  SlogP: 2.3221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507007  Sterimol/B1: 2.32977  Sterimol/B2: 2.81313  Sterimol/B3: 4.60213
  Sterimol/B4: 7.98895  Sterimol/L: 16.0513 
 
 Surface and Volume Properties
  Accessible surface: 599.235  Positive charged surface: 303.875  Negative charged surface: 261.3  Volume: 317.75
  Hydrophobic surface: 396.425  Hydrophilic surface: 202.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.