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PUBCHEM-ZINC06292440

 MMsINC code: MMs03659875
Type: Neutral
Formula: C9H8FNO2S
SMILES:   S(=O)(=O)(NCC#C)c1ccccc1F
InChI:   InChI=1/C9H8FNO2S/c1-2-7-11-14(12,13)9-6-4-3-5-8(9)10/h1,3-6,11H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.232 g/mol  logS: -2.43649  SlogP: 0.737208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101093  Sterimol/B1: 2.077  Sterimol/B2: 3.40265  Sterimol/B3: 4.89683
  Sterimol/B4: 5.32745  Sterimol/L: 12.5754 
 
 Surface and Volume Properties
  Accessible surface: 388.66  Positive charged surface: 155.36  Negative charged surface: 233.3  Volume: 179.375
  Hydrophobic surface: 278.336  Hydrophilic surface: 110.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.