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PUBCHEM-ZINC00647227

 MMsINC code: MMs02719882
Type: Neutral
Formula: C22H18N2O3S2
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChI:   InChI=1/C22H18N2O3S2/c23-14-19-18-8-4-5-9-20(18)28-22(19)24-21(25)15-10-12-17(13-11-15)29(26,27)16-6-2-1-3-7-16/h1-3,6-7,10-13H,4-5,8-9H2,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.529 g/mol  logS: -6.72417  SlogP: 4.58362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504219  Sterimol/B1: 2.40369  Sterimol/B2: 4.43884  Sterimol/B3: 5.19804
  Sterimol/B4: 6.52781  Sterimol/L: 19.3795 
 
 Surface and Volume Properties
  Accessible surface: 670.457  Positive charged surface: 348.987  Negative charged surface: 321.47  Volume: 376.25
  Hydrophobic surface: 514.152  Hydrophilic surface: 156.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.