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KEYORGANICS-ZINC01385660

 MMsINC code: MMs02096095
Type: Neutral
Formula: C13H9ClF3NO3S
SMILES:   Clc1cc(cnc1Oc1ccccc1S(=O)(=O)C)C(F)(F)F
InChI:   InChI=1/C13H9ClF3NO3S/c1-22(19,20)11-5-3-2-4-10(11)21-12-9(14)6-8(7-18-12)13(15,16)17/h2-7H,1H3

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Potential Energy
Epot(MMFF94)=71.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.732 g/mol  logS: -4.15224  SlogP: 4.2611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159775  Sterimol/B1: 2.46143  Sterimol/B2: 4.16715  Sterimol/B3: 4.39804
  Sterimol/B4: 7.56396  Sterimol/L: 12.7716 
 
 Surface and Volume Properties
  Accessible surface: 496.832  Positive charged surface: 189.971  Negative charged surface: 306.862  Volume: 263.25
  Hydrophobic surface: 340.988  Hydrophilic surface: 155.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.