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PUBCHEM-ZINC04802202

 MMsINC code: MMs03173459
Type: Ionized
Formula: C15H12ClFNO4S-
SMILES:   Clc1ccc(cc1)CC(NS(=O)(=O)c1ccc(F)cc1)C(=O)[O-]
InChI:   InChI=1/C15H13ClFNO4S/c16-11-3-1-10(2-4-11)9-14(15(19)20)18-23(21,22)13-7-5-12(17)6-8-13/h1-8,14,18H,9H2,(H,19,20)/p-1/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=35.8955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.781 g/mol  logS: -4.33779  SlogP: 1.11857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170228  Sterimol/B1: 3.67327  Sterimol/B2: 3.93091  Sterimol/B3: 4.84259
  Sterimol/B4: 5.38116  Sterimol/L: 15.4447 
 
 Surface and Volume Properties
  Accessible surface: 526.509  Positive charged surface: 203.481  Negative charged surface: 323.028  Volume: 291.125
  Hydrophobic surface: 398.629  Hydrophilic surface: 127.88
 
 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:


MMs03173458
PUBCHEM-ZINC04802202