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ASINEX-ZINC00619690

 MMsINC code: MMs00141654
Type: Neutral
Formula: C15H12N2O4S
SMILES:   S(Cc1oc(cc1)C(OC)=O)c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C15H12N2O4S/c1-19-14(18)12-8-7-11(20-12)9-22-15-17-16-13(21-15)10-5-3-2-4-6-10/h2-8H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.337 g/mol  logS: -7.02917  SlogP: 3.6749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341472  Sterimol/B1: 2.43995  Sterimol/B2: 3.01456  Sterimol/B3: 4.09353
  Sterimol/B4: 6.66717  Sterimol/L: 19.6794 
 
 Surface and Volume Properties
  Accessible surface: 575.868  Positive charged surface: 318.988  Negative charged surface: 256.88  Volume: 280.25
  Hydrophobic surface: 405.464  Hydrophilic surface: 170.404
 
 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.