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KEYORGANICS-ZINC01382331

 MMsINC code: MMs02094111
Type: Neutral
Formula: C16H16ClF3N2O3S
SMILES:   Clc1cc(cnc1Oc1ccc(S(=O)(=O)NC(C)(C)C)cc1)C(F)(F)F
InChI:   InChI=1/C16H16ClF3N2O3S/c1-15(2,3)22-26(23,24)12-6-4-11(5-7-12)25-14-13(17)8-10(9-21-14)16(18,19)20/h4-9,22H,1-3H3

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Potential Energy
Epot(MMFF94)=71.8039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.828 g/mol  logS: -4.83116  SlogP: 4.9344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606269  Sterimol/B1: 2.36462  Sterimol/B2: 4.59773  Sterimol/B3: 4.7738
  Sterimol/B4: 5.73738  Sterimol/L: 17.3431 
 
 Surface and Volume Properties
  Accessible surface: 595.289  Positive charged surface: 269.56  Negative charged surface: 325.729  Volume: 325.25
  Hydrophobic surface: 366.682  Hydrophilic surface: 228.607
 
 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.