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ANALYTICONDISCOVERY-ZINC04277788

 MMsINC code: MMs00035317
Type: Neutral
Formula: C22H27N3O7S2
SMILES:   s1cccc1C(=O)N1CCN(S(=O)(=O)C)CC1C(=O)NC(Cc1ccc(OC)cc1)C(OC)=
O
InChI:   InChI=1/C22H27N3O7S2/c1-31-16-8-6-15(7-9-16)13-17(22(28)32-2)23-20(26)18-14-24(34(3,29)30)10-11-25(18)21(27)19-5-4-12-33-19/h4-9,12,17-18H,10-11,13-14H2,1-3H3,(H,23,26)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.604 g/mol  logS: -3.72506  SlogP: 0.74317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170853  Sterimol/B1: 3.6897  Sterimol/B2: 5.10128  Sterimol/B3: 5.28981
  Sterimol/B4: 11.0204  Sterimol/L: 16.345 
 
 Surface and Volume Properties
  Accessible surface: 735.191  Positive charged surface: 476.72  Negative charged surface: 258.47  Volume: 443.75
  Hydrophobic surface: 602.553  Hydrophilic surface: 132.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.