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ENAMINE-ZINC04828420

 MMsINC code: MMs01554120
Type: Neutral
Formula: C13H10N2O5S
SMILES:   S(Cc1oc(cc1)C(OC)=O)c1oc(nn1)-c1occc1
InChI:   InChI=1/C13H10N2O5S/c1-17-12(16)10-5-4-8(19-10)7-21-13-15-14-11(20-13)9-3-2-6-18-9/h2-6H,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.298 g/mol  logS: -6.59662  SlogP: 3.2679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259854  Sterimol/B1: 2.50975  Sterimol/B2: 3.14081  Sterimol/B3: 3.54192
  Sterimol/B4: 6.73276  Sterimol/L: 19.1173 
 
 Surface and Volume Properties
  Accessible surface: 552.012  Positive charged surface: 291.326  Negative charged surface: 260.685  Volume: 258.875
  Hydrophobic surface: 362.047  Hydrophilic surface: 189.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.