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ENAMINE-ZINC00421923

 MMsINC code: MMs01230336
Type: Neutral
Formula: C15H13N3O4S
SMILES:   S(CC(=O)Nc1ccc(OC)cc1)c1oc(nn1)-c1occc1
InChI:   InChI=1/C15H13N3O4S/c1-20-11-6-4-10(5-7-11)16-13(19)9-23-15-18-17-14(22-15)12-3-2-8-21-12/h2-8H,9H2,1H3,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.352 g/mol  logS: -6.58931  SlogP: 3.069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00683867  Sterimol/B1: 2.49206  Sterimol/B2: 2.91791  Sterimol/B3: 3.69299
  Sterimol/B4: 3.93075  Sterimol/L: 22.0241 
 
 Surface and Volume Properties
  Accessible surface: 587.405  Positive charged surface: 322.67  Negative charged surface: 264.735  Volume: 291.375
  Hydrophobic surface: 407.99  Hydrophilic surface: 179.415
 
 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.