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CHEMBLOCK-ZINC02601311

 MMsINC code: MMs00533147
Type: Neutral
Formula: C15H16F3NO6S
SMILES:   S(=O)(=O)(NC(\C(=C(\O)/C)\C(=O)C)(C(OC)=O)C(F)(F)F)c1ccccc1
InChI:   InChI=1/C15H16F3NO6S/c1-9(20)12(10(2)21)14(13(22)25-3,15(16,17)18)19-26(23,24)11-7-5-4-6-8-11/h4-8,19-20H,1-3H3/b12-9-/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=93.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.354 g/mol  logS: -3.24958  SlogP: 2.2799  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.202655  Sterimol/B1: 3.08579  Sterimol/B2: 4.64988  Sterimol/B3: 4.90801
  Sterimol/B4: 5.14079  Sterimol/L: 13.4927 
 
 Surface and Volume Properties
  Accessible surface: 489.598  Positive charged surface: 238.429  Negative charged surface: 251.17  Volume: 301.375
  Hydrophobic surface: 309.835  Hydrophilic surface: 179.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00533148
CHEMBLOCK-ZINC02601311


MMs00533149
CHEMBLOCK-ZINC02601311