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PUBCHEM-ZINC04802203

 MMsINC code: MMs03173461
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-/m1/s1

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Potential Energy
Epot(MMFF94)=36.5219 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: 0.287586  Sterimol/B1: 2.35322  Sterimol/B2: 3.16111  Sterimol/B3: 4.6447
  Sterimol/B4: 7.59302  Sterimol/L: 12.2808 
 
 Surface and Volume Properties
  Accessible surface: 482.668  Positive charged surface: 199.867  Negative charged surface: 282.801  Volume: 290.375
  Hydrophobic surface: 333.572  Hydrophilic surface: 149.096
 
 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:


MMs03173460
PUBCHEM-ZINC04802203