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PUBCHEM-ZINC00610887

 MMsINC code: MMs02712539
Type: Neutral
Formula: C15H13NO2S2
SMILES:   s1c(ccc1\C=C(\S(=O)(=O)c1ccccc1)/C#N)CC
InChI:   InChI=1/C15H13NO2S2/c1-2-12-8-9-13(19-12)10-15(11-16)20(17,18)14-6-4-3-5-7-14/h3-10H,2H2,1H3/b15-10+

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Potential Energy
Epot(MMFF94)=64.4758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.406 g/mol  logS: -4.56404  SlogP: 3.64885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835562  Sterimol/B1: 2.94465  Sterimol/B2: 4.03019  Sterimol/B3: 4.42359
  Sterimol/B4: 5.60376  Sterimol/L: 15.4697 
 
 Surface and Volume Properties
  Accessible surface: 513.501  Positive charged surface: 254.304  Negative charged surface: 259.198  Volume: 273.5
  Hydrophobic surface: 387.273  Hydrophilic surface: 126.228
 
 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.