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ENAMINE-ZINC03294030

 MMsINC code: MMs01354877
Type: Neutral
Formula: C20H16FN3O8S
SMILES:   S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(OCC(=O)Nc1cc([N+](=O)[O-])c(
F)cc1)=O
InChI:   InChI=1/C20H16FN3O8S/c21-17-8-5-14(10-18(17)24(27)28)23-19(25)12-32-20(26)13-3-6-16(7-4-13)33(29,30)22-11-15-2-1-9-31-15/h1-10,22H,11-12H2,(H,23,25)

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Potential Energy
Epot(MMFF94)=77.3734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.425 g/mol  logS: -6.2057  SlogP: 2.8673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367478  Sterimol/B1: 2.42202  Sterimol/B2: 2.48555  Sterimol/B3: 6.37744
  Sterimol/B4: 7.78697  Sterimol/L: 22.9179 
 
 Surface and Volume Properties
  Accessible surface: 738.626  Positive charged surface: 335.625  Negative charged surface: 403.002  Volume: 382.125
  Hydrophobic surface: 473.538  Hydrophilic surface: 265.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.