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PUBCHEM-ZINC05065333

 MMsINC code: MMs03196268
Type: Ionized
Formula: C12H10ClF3NO4S-
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(=O)[O-])cc1C(F)(F)F
InChI:   InChI=1/C12H11ClF3NO4S/c13-9-4-3-7(6-8(9)12(14,15)16)22(20,21)17-5-1-2-10(17)11(18)19/h3-4,6,10H,1-2,5H2,(H,18,19)/p-1/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=43.5898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.728 g/mol  logS: -3.89795  SlogP: 1.5733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185462  Sterimol/B1: 2.72777  Sterimol/B2: 4.13765  Sterimol/B3: 4.22294
  Sterimol/B4: 6.22579  Sterimol/L: 12.6607 
 
 Surface and Volume Properties
  Accessible surface: 471.926  Positive charged surface: 169.747  Negative charged surface: 302.18  Volume: 258.75
  Hydrophobic surface: 261.652  Hydrophilic surface: 210.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03196267
PUBCHEM-ZINC05065333