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OTAVA-ZINC01944850

 MMsINC code: MMs02572386
Type: Neutral
Formula: C12H14FNO2S
SMILES:   S(C(C(=O)C)C)CC(=O)Nc1ccc(F)cc1
InChI:   InChI=1/C12H14FNO2S/c1-8(15)9(2)17-7-12(16)14-11-5-3-10(13)4-6-11/h3-6,9H,7H2,1-2H3,(H,14,16)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=67.6666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.313 g/mol  logS: -3.53975  SlogP: 2.4749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265534  Sterimol/B1: 2.38566  Sterimol/B2: 2.55655  Sterimol/B3: 3.64517
  Sterimol/B4: 5.39143  Sterimol/L: 16.5826 
 
 Surface and Volume Properties
  Accessible surface: 485.821  Positive charged surface: 268.314  Negative charged surface: 217.506  Volume: 233.25
  Hydrophobic surface: 359.408  Hydrophilic surface: 126.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.