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ASINEX-ZINC00111916

 MMsINC code: MMs00076734
Type: Neutral
Formula: C14H11NO2S2
SMILES:   s1ccc(C)c1\C=C(/S(=O)(=O)c1ccccc1)\C#N
InChI:   InChI=1/C14H11NO2S2/c1-11-7-8-18-14(11)9-13(10-15)19(16,17)12-5-3-2-4-6-12/h2-9H,1H3/b13-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.379 g/mol  logS: -4.20935  SlogP: 3.3949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185233  Sterimol/B1: 2.30002  Sterimol/B2: 3.49226  Sterimol/B3: 5.86521
  Sterimol/B4: 6.34982  Sterimol/L: 12.5101 
 
 Surface and Volume Properties
  Accessible surface: 473.985  Positive charged surface: 215.373  Negative charged surface: 258.612  Volume: 255
  Hydrophobic surface: 371.22  Hydrophilic surface: 102.765
 
 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.