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ASINEX-ZINC00800921

 MMsINC code: MMs00170143
Type: Neutral
Formula: C12H10N2O4S
SMILES:   S(CC(=O)C)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C12H10N2O4S/c1-7(15)5-19-12-14-13-11(18-12)8-2-3-9-10(4-8)17-6-16-9/h2-4H,5-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.288 g/mol  logS: -5.26886  SlogP: 2.1464  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00813809  Sterimol/B1: 2.51755  Sterimol/B2: 2.71111  Sterimol/B3: 2.88103
  Sterimol/B4: 4.68821  Sterimol/L: 17.8877 
 
 Surface and Volume Properties
  Accessible surface: 490.71  Positive charged surface: 275.889  Negative charged surface: 214.822  Volume: 235.875
  Hydrophobic surface: 291.444  Hydrophilic surface: 199.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.