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PUBCHEM-ZINC04489763

 MMsINC code: MMs03125792
Type: Neutral
Formula: C20H26N2O4S2
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(S(=O)(=O)CC)CCOC)c1ccccc1
InChI:   InChI=1/C20H26N2O4S2/c1-3-28(24,25)21(12-13-26-2)15-19(23)22-11-9-18-17(10-14-27-18)20(22)16-7-5-4-6-8-16/h4-8,10,14,20H,3,9,11-13,15H2,1-2H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=83.3312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.57 g/mol  logS: -3.53735  SlogP: 2.61577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227632  Sterimol/B1: 2.16551  Sterimol/B2: 4.19394  Sterimol/B3: 6.02908
  Sterimol/B4: 9.92797  Sterimol/L: 13.8462 
 
 Surface and Volume Properties
  Accessible surface: 674.057  Positive charged surface: 433.106  Negative charged surface: 240.951  Volume: 389.75
  Hydrophobic surface: 588.695  Hydrophilic surface: 85.362
 
 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.