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PUBCHEM-ZINC05485272

 MMsINC code: MMs03282999
Type: Neutral
Formula: C10H9NO2S
SMILES:   S(=O)(=O)(C\C=C\C#N)c1ccccc1
InChI:   InChI=1/C10H9NO2S/c11-8-4-5-9-14(12,13)10-6-2-1-3-7-10/h1-7H,9H2/b5-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.253 g/mol  logS: -2.40876  SlogP: 1.54008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057285  Sterimol/B1: 2.37601  Sterimol/B2: 3.56598  Sterimol/B3: 3.95372
  Sterimol/B4: 3.97809  Sterimol/L: 14.5112 
 
 Surface and Volume Properties
  Accessible surface: 410.223  Positive charged surface: 195.453  Negative charged surface: 214.77  Volume: 188.5
  Hydrophobic surface: 257.815  Hydrophilic surface: 152.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.