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ENAMINE-ZINC02620000

 MMsINC code: MMs01254728
Type: Neutral
Formula: C16H13N3O4S
SMILES:   S(CC(=O)NC(=O)Cc1ccccc1)c1oc(nn1)-c1occc1
InChI:   InChI=1/C16H13N3O4S/c20-13(9-11-5-2-1-3-6-11)17-14(21)10-24-16-19-18-15(23-16)12-7-4-8-22-12/h1-8H,9-10H2,(H,17,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.363 g/mol  logS: -6.93175  SlogP: 2.30717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208584  Sterimol/B1: 2.60906  Sterimol/B2: 3.61709  Sterimol/B3: 3.61967
  Sterimol/B4: 4.18383  Sterimol/L: 21.8953 
 
 Surface and Volume Properties
  Accessible surface: 605.239  Positive charged surface: 306.785  Negative charged surface: 298.454  Volume: 299
  Hydrophobic surface: 405.176  Hydrophilic surface: 200.063
 
 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.