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KEYORGANICS-ZINC04110375

 MMsINC code: MMs02124868
Type: Neutral
Formula: C14H11ClF3N3O3S
SMILES:   Clc1cc(cnc1NC(=O)NS(=O)(=O)c1ccc(cc1)C)C(F)(F)F
InChI:   InChI=1/C14H11ClF3N3O3S/c1-8-2-4-10(5-3-8)25(23,24)21-13(22)20-12-11(15)6-9(7-19-12)14(16,17)18/h2-7H,1H3,(H2,19,20,21,22)

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Potential Energy
Epot(MMFF94)=8.32918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.773 g/mol  logS: -4.79302  SlogP: 3.88412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800186  Sterimol/B1: 2.33262  Sterimol/B2: 3.36358  Sterimol/B3: 5.0401
  Sterimol/B4: 7.93858  Sterimol/L: 15.4645 
 
 Surface and Volume Properties
  Accessible surface: 572.651  Positive charged surface: 234.221  Negative charged surface: 338.43  Volume: 294.125
  Hydrophobic surface: 342.436  Hydrophilic surface: 230.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.