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KEYORGANICS-ZINC02505793

 MMsINC code: MMs02110175
Type: Neutral
Formula: C14H12F3NO2S
SMILES:   S(=O)(=O)(c1ccc(cc1N)C(F)(F)F)c1ccc(cc1)C
InChI:   InChI=1/C14H12F3NO2S/c1-9-2-5-11(6-3-9)21(19,20)13-7-4-10(8-12(13)18)14(15,16)17/h2-8H,18H2,1H3

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Potential Energy
Epot(MMFF94)=83.6122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.315 g/mol  logS: -4.60078  SlogP: 3.74032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156282  Sterimol/B1: 2.58556  Sterimol/B2: 3.46018  Sterimol/B3: 4.82573
  Sterimol/B4: 6.18078  Sterimol/L: 14.4105 
 
 Surface and Volume Properties
  Accessible surface: 485.789  Positive charged surface: 200.851  Negative charged surface: 284.939  Volume: 254.375
  Hydrophobic surface: 294.121  Hydrophilic surface: 191.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.