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CHEMDIV-ZINC01435757

 MMsINC code: MMs00865723
Type: Neutral
Formula: C22H22N2O4S2
SMILES:   S(=O)(=O)(N1CCN(S(=O)(=O)c2ccccc2)C1c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C22H22N2O4S2/c1-18-12-14-21(15-13-18)30(27,28)24-17-16-23(22(24)19-8-4-2-5-9-19)29(25,26)20-10-6-3-7-11-20/h2-15,22H,16-17H2,1H3/t22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.56 g/mol  logS: -5.27773  SlogP: 3.48452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125465  Sterimol/B1: 4.39512  Sterimol/B2: 4.61312  Sterimol/B3: 5.022
  Sterimol/B4: 5.34477  Sterimol/L: 17.6109 
 
 Surface and Volume Properties
  Accessible surface: 639.182  Positive charged surface: 356.049  Negative charged surface: 283.132  Volume: 396.5
  Hydrophobic surface: 538.167  Hydrophilic surface: 101.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.