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ENAMINE-ZINC04219234

 MMsINC code: MMs01536389
Type: Neutral
Formula: C12H12F3N2S+
SMILES:   s1c2c(nc1C1[NH2+]CCC1)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/p+1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=38.8413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.302 g/mol  logS: -3.22685  SlogP: 3.1204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622491  Sterimol/B1: 3.11722  Sterimol/B2: 3.40097  Sterimol/B3: 3.40261
  Sterimol/B4: 4.80089  Sterimol/L: 14.0956 
 
 Surface and Volume Properties
  Accessible surface: 456.439  Positive charged surface: 245.828  Negative charged surface: 210.61  Volume: 226.625
  Hydrophobic surface: 285.581  Hydrophilic surface: 170.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs01536390
ENAMINE-ZINC04219234