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ENAMINE-ZINC04134581

 MMsINC code: MMs01531407
Type: Ionized
Formula: C15H13FNO4S-
SMILES:   S(=O)(=O)(NC(CC(=O)[O-])c1ccccc1)c1ccc(F)cc1
InChI:   InChI=1/C15H14FNO4S/c16-12-6-8-13(9-7-12)22(20,21)17-14(10-15(18)19)11-4-2-1-3-5-11/h1-9,14,17H,10H2,(H,18,19)/p-1/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.89008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.336 g/mol  logS: -3.42395  SlogP: 1.0808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187326  Sterimol/B1: 3.35287  Sterimol/B2: 4.01611  Sterimol/B3: 5.06155
  Sterimol/B4: 6.52321  Sterimol/L: 13.4831 
 
 Surface and Volume Properties
  Accessible surface: 501.478  Positive charged surface: 226.369  Negative charged surface: 275.108  Volume: 274.5
  Hydrophobic surface: 361.455  Hydrophilic surface: 140.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01531406
ENAMINE-ZINC04134581