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ENAMINE-ZINC02451283

 MMsINC code: MMs01251112
Type: Ionized
Formula: C13H15F3NO4S-
SMILES:   S(=O)(=O)(NCC(CCC(=O)[O-])C(F)(F)F)c1ccc(cc1)C
InChI:   InChI=1/C13H16F3NO4S/c1-9-2-5-11(6-3-9)22(20,21)17-8-10(13(14,15)16)4-7-12(18)19/h2-3,5-6,10,17H,4,7-8H2,1H3,(H,18,19)/p-1/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=5.19211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.326 g/mol  logS: -3.19608  SlogP: 1.40182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157017  Sterimol/B1: 2.91124  Sterimol/B2: 3.02995  Sterimol/B3: 5.85804
  Sterimol/B4: 6.57594  Sterimol/L: 14.5092 
 
 Surface and Volume Properties
  Accessible surface: 530.49  Positive charged surface: 231.132  Negative charged surface: 299.359  Volume: 268.875
  Hydrophobic surface: 275.641  Hydrophilic surface: 254.849
 
 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:


MMs01251111
ENAMINE-ZINC02451283