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PUBCHEM-ZINC06352228

 MMsINC code: MMs03681834
Type: Neutral
Formula: C17H18N2O2S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C#N)c1ccc(cc1)CCCC
InChI:   InChI=1/C17H18N2O2S/c1-2-3-5-14-8-10-17(11-9-14)22(20,21)19-16-7-4-6-15(12-16)13-18/h4,6-12,19H,2-3,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.409 g/mol  logS: -5.41723  SlogP: 3.70165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10128  Sterimol/B1: 3.55457  Sterimol/B2: 5.01223  Sterimol/B3: 5.04124
  Sterimol/B4: 5.98157  Sterimol/L: 15.7175 
 
 Surface and Volume Properties
  Accessible surface: 566.967  Positive charged surface: 323.555  Negative charged surface: 243.411  Volume: 300.125
  Hydrophobic surface: 386.41  Hydrophilic surface: 180.557
 
 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.