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ENAMINE-ZINC04219225

 MMsINC code: MMs01536376
Type: Neutral
Formula: C10H10F3N2S+
SMILES:   s1c2c(nc1CC[NH3+])cc(cc2)C(F)(F)F
InChI:   InChI=1/C10H9F3N2S/c11-10(12,13)6-1-2-8-7(5-6)15-9(16-8)3-4-14/h1-2,5H,3-4,14H2/p+1

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Potential Energy
Epot(MMFF94)=28.6466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.264 g/mol  logS: -2.66036  SlogP: 2.41097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222903  Sterimol/B1: 2.38031  Sterimol/B2: 2.73954  Sterimol/B3: 3.47336
  Sterimol/B4: 5.10638  Sterimol/L: 13.5611 
 
 Surface and Volume Properties
  Accessible surface: 425.642  Positive charged surface: 228.074  Negative charged surface: 197.567  Volume: 198.875
  Hydrophobic surface: 231.196  Hydrophilic surface: 194.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs01536377
ENAMINE-ZINC04219225