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ENAMINE-ZINC04219234

 MMsINC code: MMs01536390
Type: Tautomer
Formula: C12H11F3N2S
SMILES:   s1c2c(nc1C1NCCC1)cc(cc2)C(F)(F)F
InChI:   InChI=1/C12H11F3N2S/c13-12(14,15)7-3-4-10-9(6-7)17-11(18-10)8-2-1-5-16-8/h3-4,6,8,16H,1-2,5H2/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=50.8576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.294 g/mol  logS: -3.25124  SlogP: 4.1466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508102  Sterimol/B1: 3.07884  Sterimol/B2: 3.13524  Sterimol/B3: 3.45362
  Sterimol/B4: 4.71843  Sterimol/L: 14.1541 
 
 Surface and Volume Properties
  Accessible surface: 449.828  Positive charged surface: 227.13  Negative charged surface: 222.698  Volume: 223.5
  Hydrophobic surface: 302.776  Hydrophilic surface: 147.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01536389
ENAMINE-ZINC04219234