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ENAMINE-ZINC06588620

 MMsINC code: MMs01679667
Type: Neutral
Formula: C9H7F4N2S+
SMILES:   S(C(F)(F)C(F)F)c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C9H6F4N2S/c10-7(11)9(12,13)16-8-14-5-3-1-2-4-6(5)15-8/h1-4,7H,(H,14,15)/p+1

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Potential Energy
Epot(MMFF94)=6.72763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.227 g/mol  logS: -4.69074  SlogP: 3.7718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291765  Sterimol/B1: 2.81605  Sterimol/B2: 3.1487  Sterimol/B3: 3.64647
  Sterimol/B4: 4.29109  Sterimol/L: 12.9773 
 
 Surface and Volume Properties
  Accessible surface: 404.191  Positive charged surface: 172.586  Negative charged surface: 231.605  Volume: 187.25
  Hydrophobic surface: 183.153  Hydrophilic surface: 221.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs01679668
ENAMINE-ZINC06588620