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PUBCHEM-ZINC02744895

 MMsINC code: MMs02915248
Type: Neutral
Formula: C8H7FN2O2S
SMILES:   S(=O)(=O)(NCC#N)c1ccc(F)cc1
InChI:   InChI=1/C8H7FN2O2S/c9-7-1-3-8(4-2-7)14(12,13)11-6-5-10/h1-4,11H,6H2

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Potential Energy
Epot(MMFF94)=3.73458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.22 g/mol  logS: -1.89521  SlogP: 0.627584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161967  Sterimol/B1: 2.90158  Sterimol/B2: 3.42525  Sterimol/B3: 4.6474
  Sterimol/B4: 4.79654  Sterimol/L: 12.2973 
 
 Surface and Volume Properties
  Accessible surface: 378.548  Positive charged surface: 170.404  Negative charged surface: 208.145  Volume: 173.5
  Hydrophobic surface: 204.611  Hydrophilic surface: 173.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.