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PUBCHEM-ZINC01088452

 MMsINC code: MMs02767285
Type: Neutral
Formula: C18H16N2O6S
SMILES:   S(=O)(=O)(NC(=O)C)c1ccc(cc1)-c1oc(cc1)\C=C(\C#N)/C(OCC)=O
InChI:   InChI=1/C18H16N2O6S/c1-3-25-18(22)14(11-19)10-15-6-9-17(26-15)13-4-7-16(8-5-13)27(23,24)20-12(2)21/h4-10H,3H2,1-2H3,(H,20,21)/b14-10+

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Potential Energy
Epot(MMFF94)=13.8359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.4 g/mol  logS: -5.56589  SlogP: 2.24148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443394  Sterimol/B1: 2.11723  Sterimol/B2: 4.15942  Sterimol/B3: 4.26424
  Sterimol/B4: 8.21954  Sterimol/L: 19.3483 
 
 Surface and Volume Properties
  Accessible surface: 644.542  Positive charged surface: 348.769  Negative charged surface: 295.773  Volume: 339.75
  Hydrophobic surface: 418.068  Hydrophilic surface: 226.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.