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PUBCHEM-ZINC00582926

 MMsINC code: MMs02710196
Type: Neutral
Formula: C10H11F3N2S
SMILES:   S(CC)c1nc(c2CCCc2n1)C(F)(F)F
InChI:   InChI=1/C10H11F3N2S/c1-2-16-9-14-7-5-3-4-6(7)8(15-9)10(11,12)13/h2-5H2,1H3

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Potential Energy
Epot(MMFF94)=38.4625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.272 g/mol  logS: -4.02115  SlogP: 3.40754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416211  Sterimol/B1: 2.67135  Sterimol/B2: 2.82533  Sterimol/B3: 3.60825
  Sterimol/B4: 5.10325  Sterimol/L: 13.2751 
 
 Surface and Volume Properties
  Accessible surface: 432.041  Positive charged surface: 234.254  Negative charged surface: 197.786  Volume: 203.125
  Hydrophobic surface: 248.685  Hydrophilic surface: 183.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.