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AURORAFEINCHEMIE-ZINC06597070

 MMsINC code: MMs00477108
Type: Neutral
Formula: C20H22N2O6S
SMILES:   S(=O)(=O)(N1CC(O)CC1C(=O)NCc1cc2OCOc2cc1)c1ccc(cc1)C
InChI:   InChI=1/C20H22N2O6S/c1-13-2-5-16(6-3-13)29(25,26)22-11-15(23)9-17(22)20(24)21-10-14-4-7-18-19(8-14)28-12-27-18/h2-8,15,17,23H,9-12H2,1H3,(H,21,24)/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.47 g/mol  logS: -3.816  SlogP: 1.43042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680026  Sterimol/B1: 2.1682  Sterimol/B2: 3.28609  Sterimol/B3: 5.15091
  Sterimol/B4: 8.39277  Sterimol/L: 18.3682 
 
 Surface and Volume Properties
  Accessible surface: 670.488  Positive charged surface: 424.133  Negative charged surface: 246.355  Volume: 368.875
  Hydrophobic surface: 490.647  Hydrophilic surface: 179.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.