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ENAMINE-ZINC03602476

 MMsINC code: MMs01521493
Type: Neutral
Formula: C18H14N4O5S
SMILES:   S(CC(=O)NNC(=O)c1ccccc1)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C18H14N4O5S/c23-15(19-20-16(24)11-4-2-1-3-5-11)9-28-18-22-21-17(27-18)12-6-7-13-14(8-12)26-10-25-13/h1-8H,9-10H2,(H,19,23)(H,20,24)

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Potential Energy
Epot(MMFF94)=99.2333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.399 g/mol  logS: -7.15511  SlogP: 2.0186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00196073  Sterimol/B1: 2.49317  Sterimol/B2: 2.7476  Sterimol/B3: 3.65252
  Sterimol/B4: 4.35017  Sterimol/L: 24.3053 
 
 Surface and Volume Properties
  Accessible surface: 658.152  Positive charged surface: 349.774  Negative charged surface: 308.378  Volume: 338.5
  Hydrophobic surface: 395.898  Hydrophilic surface: 262.254
 
 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.