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ENAMINE-ZINC05525094

 MMsINC code: MMs01620258
Type: Neutral
Formula: C11H11F3N2O2S
SMILES:   S(CC(O)=O)c1nc(c2CCCCc2n1)C(F)(F)F
InChI:   InChI=1/C11H11F3N2O2S/c12-11(13,14)9-6-3-1-2-4-7(6)15-10(16-9)19-5-8(17)18/h1-5H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=37.4111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.281 g/mol  logS: -4.205  SlogP: 2.86234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035745  Sterimol/B1: 2.54827  Sterimol/B2: 3.35148  Sterimol/B3: 4.40646
  Sterimol/B4: 4.44491  Sterimol/L: 14.5825 
 
 Surface and Volume Properties
  Accessible surface: 456.999  Positive charged surface: 241.179  Negative charged surface: 215.82  Volume: 228.5
  Hydrophobic surface: 204.923  Hydrophilic surface: 252.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01620259
ENAMINE-ZINC05525094