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ENAMINE-ZINC03287617

 MMsINC code: MMs01351377
Type: Neutral
Formula: C19H17N5O2S
SMILES:   S(Cc1oc(nn1)-c1ccccc1)c1[nH]nc(n1)COc1ccc(cc1)C
InChI:   InChI=1/C19H17N5O2S/c1-13-7-9-15(10-8-13)25-11-16-20-19(24-21-16)27-12-17-22-23-18(26-17)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,20,21,24)

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Potential Energy
Epot(MMFF94)=89.8122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.444 g/mol  logS: -7.29729  SlogP: 4.56722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403468  Sterimol/B1: 2.11807  Sterimol/B2: 4.01193  Sterimol/B3: 4.08982
  Sterimol/B4: 7.98658  Sterimol/L: 22.7567 
 
 Surface and Volume Properties
  Accessible surface: 688.262  Positive charged surface: 380.167  Negative charged surface: 308.095  Volume: 348.75
  Hydrophobic surface: 475.856  Hydrophilic surface: 212.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.