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ANALYTICONDISCOVERY-ZINC04277801

 MMsINC code: MMs00035334
Type: Neutral
Formula: C22H27N3O6S
SMILES:   S(=O)(=O)(N1CCNCC1C(=O)NC(Cc1ccc(OC)cc1)C(OC)=O)c1ccccc1
InChI:   InChI=1/C22H27N3O6S/c1-30-17-10-8-16(9-11-17)14-19(22(27)31-2)24-21(26)20-15-23-12-13-25(20)32(28,29)18-6-4-3-5-7-18/h3-11,19-20,23H,12-15H2,1-2H3,(H,24,26)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.539 g/mol  logS: -3.67471  SlogP: 0.55817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.356937  Sterimol/B1: 2.54363  Sterimol/B2: 5.0329  Sterimol/B3: 5.59589
  Sterimol/B4: 11.9222  Sterimol/L: 13.4949 
 
 Surface and Volume Properties
  Accessible surface: 693.875  Positive charged surface: 503.601  Negative charged surface: 190.274  Volume: 417.5
  Hydrophobic surface: 588.642  Hydrophilic surface: 105.233
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.