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ENAMINE-ZINC03614857

 MMsINC code: MMs01524950
Type: Neutral
Formula: C23H28N2O6S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccccc1OC)c1cc2OCCCOc2cc1
InChI:   InChI=1/C23H28N2O6S/c1-29-20-6-3-2-5-18(20)16-24-23(26)17-9-11-25(12-10-17)32(27,28)19-7-8-21-22(15-19)31-14-4-13-30-21/h2-3,5-8,15,17H,4,9-14,16H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.551 g/mol  logS: -4.04952  SlogP: 2.84  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671492  Sterimol/B1: 2.3697  Sterimol/B2: 2.46807  Sterimol/B3: 6.81938
  Sterimol/B4: 6.95058  Sterimol/L: 21.4735 
 
 Surface and Volume Properties
  Accessible surface: 740.482  Positive charged surface: 525.104  Negative charged surface: 215.378  Volume: 418.875
  Hydrophobic surface: 624.3  Hydrophilic surface: 116.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.