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PUBCHEM-ZINC01444052

 MMsINC code: MMs02806254
Type: Neutral
Formula: C21H28N2O8S2
SMILES:   S(=O)(=O)(N1CCCN(S(=O)(=O)c2cc(OC)c(OC)cc2)CC1)c1cc(OC)c(OC)
cc1
InChI:   InChI=1/C21H28N2O8S2/c1-28-18-8-6-16(14-20(18)30-3)32(24,25)22-10-5-11-23(13-12-22)33(26,27)17-7-9-19(29-2)21(15-17)31-4/h6-9,14-15H,5,10-13H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.593 g/mol  logS: -3.55847  SlogP: 1.8063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25354  Sterimol/B1: 3.65264  Sterimol/B2: 5.70976  Sterimol/B3: 6.08375
  Sterimol/B4: 6.87572  Sterimol/L: 16.6612 
 
 Surface and Volume Properties
  Accessible surface: 693.62  Positive charged surface: 534.637  Negative charged surface: 158.984  Volume: 430.125
  Hydrophobic surface: 586.05  Hydrophilic surface: 107.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.