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ASINEX-ZINC00334752

 MMsINC code: MMs00120127
Type: Neutral
Formula: C12H13F3N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)C(F)(F)F)C
InChI:   InChI=1/C12H13F3N2O2S/c1-5-2-3-6-7(4-5)20-10(8(6)9(16)18)17-11(19)12(13,14)15/h5H,2-4H2,1H3,(H2,16,18)(H,17,19)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=74.7587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.308 g/mol  logS: -4.49112  SlogP: 2.89244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492487  Sterimol/B1: 2.85684  Sterimol/B2: 3.09093  Sterimol/B3: 3.31423
  Sterimol/B4: 6.23953  Sterimol/L: 14.1276 
 
 Surface and Volume Properties
  Accessible surface: 486.178  Positive charged surface: 251.843  Negative charged surface: 234.335  Volume: 242.25
  Hydrophobic surface: 219.547  Hydrophilic surface: 266.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.