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ENAMINE-ZINC00531585

 MMsINC code: MMs01232684
Type: Neutral
Formula: C8H7F2N2S+
SMILES:   S(C(F)F)c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C8H6F2N2S/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4,7H,(H,11,12)/p+1

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Potential Energy
Epot(MMFF94)=-10.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.22 g/mol  logS: -3.4872  SlogP: 2.7166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316958  Sterimol/B1: 2.87528  Sterimol/B2: 3.09322  Sterimol/B3: 3.56394
  Sterimol/B4: 4.33673  Sterimol/L: 11.9586 
 
 Surface and Volume Properties
  Accessible surface: 364.43  Positive charged surface: 182.608  Negative charged surface: 181.822  Volume: 162.125
  Hydrophobic surface: 185.615  Hydrophilic surface: 178.815
 
 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


MMs01232685
ENAMINE-ZINC00531585