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IBS-ZINC02262763

 MMsINC code: MMs01818013
Type: Neutral
Formula: C22H22N2O4S2
SMILES:   S(=O)(=O)(N=C1C=CC(=NS(=O)(=O)c2ccc(cc2)CC)C=C1)c1ccc(cc1)CC
InChI:   InChI=1/C22H22N2O4S2/c1-3-17-5-13-21(14-6-17)29(25,26)23-19-9-11-20(12-10-19)24-30(27,28)22-15-7-18(4-2)8-16-22/h5-16H,3-4H2,1-2H3/b23-19-,24-20-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.56 g/mol  logS: -7.67544  SlogP: 3.89694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231282  Sterimol/B1: 2.47746  Sterimol/B2: 3.61229  Sterimol/B3: 3.62684
  Sterimol/B4: 5.09139  Sterimol/L: 25.5848 
 
 Surface and Volume Properties
  Accessible surface: 736.437  Positive charged surface: 372.227  Negative charged surface: 364.209  Volume: 396.5
  Hydrophobic surface: 560.17  Hydrophilic surface: 176.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.