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ASINEX-ZINC00906343

 MMsINC code: MMs00215141
Type: Neutral
Formula: C22H28N2O6S2
SMILES:   S(=O)(=O)(N1CCC(CC1)C)c1ccc(S(=O)(=O)N(CC2Oc3c(OC2)cccc3)C)c
c1
InChI:   InChI=1/C22H28N2O6S2/c1-17-11-13-24(14-12-17)32(27,28)20-9-7-19(8-10-20)31(25,26)23(2)15-18-16-29-21-5-3-4-6-22(21)30-18/h3-10,17-18H,11-16H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.606 g/mol  logS: -4.52531  SlogP: 2.5677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617894  Sterimol/B1: 2.16458  Sterimol/B2: 2.65738  Sterimol/B3: 6.02929
  Sterimol/B4: 7.50712  Sterimol/L: 20.7017 
 
 Surface and Volume Properties
  Accessible surface: 714.443  Positive charged surface: 454.778  Negative charged surface: 259.665  Volume: 426.375
  Hydrophobic surface: 574.007  Hydrophilic surface: 140.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.