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MAYBRIDGE-ZINC03126105

 MMsINC code: MMs02160709
Type: Neutral
Formula: C17H23F3N2S
SMILES:   S(Cc1cc(ccc1)C(F)(F)F)C=1NC(CCC(N=1)(C)C)(C)C
InChI:   InChI=1/C17H23F3N2S/c1-15(2)8-9-16(3,4)22-14(21-15)23-11-12-6-5-7-13(10-12)17(18,19)20/h5-7,10H,8-9,11H2,1-4H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=89.0022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.445 g/mol  logS: -5.59139  SlogP: 5.8131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112968  Sterimol/B1: 2.4744  Sterimol/B2: 2.89101  Sterimol/B3: 4.93943
  Sterimol/B4: 7.12854  Sterimol/L: 15.3262 
 
 Surface and Volume Properties
  Accessible surface: 573.903  Positive charged surface: 310.017  Negative charged surface: 263.886  Volume: 316.5
  Hydrophobic surface: 359.805  Hydrophilic surface: 214.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.