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OTAVA-ZINC02889119

 MMsINC code: MMs02581213
Type: Neutral
Formula: C17H17ClF3NO2S
SMILES:   Clc1ccc(S(=O)(=O)Nc2ccc(cc2)C(C)(C)C)cc1C(F)(F)F
InChI:   InChI=1/C17H17ClF3NO2S/c1-16(2,3)11-4-6-12(7-5-11)22-25(23,24)13-8-9-15(18)14(10-13)17(19,20)21/h4-10,22H,1-3H3

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Potential Energy
Epot(MMFF94)=69.5865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.841 g/mol  logS: -6.85714  SlogP: 5.7686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147676  Sterimol/B1: 2.87781  Sterimol/B2: 5.00063  Sterimol/B3: 5.16409
  Sterimol/B4: 5.36672  Sterimol/L: 15.0295 
 
 Surface and Volume Properties
  Accessible surface: 570.107  Positive charged surface: 244.932  Negative charged surface: 325.176  Volume: 325.375
  Hydrophobic surface: 344.77  Hydrophilic surface: 225.337
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.