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PUBCHEM-ZINC03210817

 MMsINC code: MMs03007992
Type: Neutral
Formula: C12H15F3N2OS
SMILES:   S=C(Nc1cc(ccc1)C(F)(F)F)NCCCCO
InChI:   InChI=1/C12H15F3N2OS/c13-12(14,15)9-4-3-5-10(8-9)17-11(19)16-6-1-2-7-18/h3-5,8,18H,1-2,6-7H2,(H2,16,17,19)

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Potential Energy
Epot(MMFF94)=70.3823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.325 g/mol  logS: -3.90238  SlogP: 3.0758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239226  Sterimol/B1: 2.83683  Sterimol/B2: 3.04079  Sterimol/B3: 3.38356
  Sterimol/B4: 6.02562  Sterimol/L: 16.8983 
 
 Surface and Volume Properties
  Accessible surface: 510.442  Positive charged surface: 283.456  Negative charged surface: 226.986  Volume: 252.625
  Hydrophobic surface: 271.616  Hydrophilic surface: 238.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.