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NCID-ZINC01568168

 MMsINC code: MMs02229111
Type: Ionized
Formula: C9H7F3NO3S-
SMILES:   s1cccc1CC(NC(=O)C(F)(F)F)C(=O)[O-]
InChI:   InChI=1/C9H8F3NO3S/c10-9(11,12)8(16)13-6(7(14)15)4-5-2-1-3-17-5/h1-3,6H,4H2,(H,13,16)(H,14,15)/p-1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=56.9953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.219 g/mol  logS: -2.73843  SlogP: 0.50747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173458  Sterimol/B1: 2.84713  Sterimol/B2: 4.22873  Sterimol/B3: 4.62205
  Sterimol/B4: 5.6072  Sterimol/L: 10.3466 
 
 Surface and Volume Properties
  Accessible surface: 409.507  Positive charged surface: 138.267  Negative charged surface: 271.239  Volume: 198.125
  Hydrophobic surface: 191.728  Hydrophilic surface: 217.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02229110
NCID-ZINC01568168