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PUBCHEM-ZINC01033224

 MMsINC code: MMs02760330
Type: Neutral
Formula: C21H22N2O4S2
SMILES:   s1c(ccc1S(=O)(=O)N1CCc2c(cc(OC)c(OC)c2)C1C)-c1ncccc1
InChI:   InChI=1/C21H22N2O4S2/c1-14-16-13-19(27-3)18(26-2)12-15(16)9-11-23(14)29(24,25)21-8-7-20(28-21)17-6-4-5-10-22-17/h4-8,10,12-14H,9,11H2,1-3H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=100.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.549 g/mol  logS: -4.74903  SlogP: 4.23077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375602  Sterimol/B1: 2.37081  Sterimol/B2: 5.32158  Sterimol/B3: 5.41761
  Sterimol/B4: 5.59963  Sterimol/L: 20.2748 
 
 Surface and Volume Properties
  Accessible surface: 669.108  Positive charged surface: 431.851  Negative charged surface: 237.257  Volume: 384.125
  Hydrophobic surface: 561.866  Hydrophilic surface: 107.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.