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KEYORGANICS-ZINC01382329

 MMsINC code: MMs02094110
Type: Neutral
Formula: C15H14ClF3N2O3S
SMILES:   Clc1cc(cnc1Oc1ccc(S(=O)(=O)NC(C)C)cc1)C(F)(F)F
InChI:   InChI=1/C15H14ClF3N2O3S/c1-9(2)21-25(22,23)12-5-3-11(4-6-12)24-14-13(16)7-10(8-20-14)15(17,18)19/h3-9,21H,1-2H3

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Potential Energy
Epot(MMFF94)=47.5329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.801 g/mol  logS: -4.50395  SlogP: 4.5443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457456  Sterimol/B1: 3.4182  Sterimol/B2: 3.57436  Sterimol/B3: 5.06573
  Sterimol/B4: 5.22153  Sterimol/L: 17.4398 
 
 Surface and Volume Properties
  Accessible surface: 586.744  Positive charged surface: 256.829  Negative charged surface: 329.915  Volume: 308.25
  Hydrophobic surface: 356.412  Hydrophilic surface: 230.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.