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ENAMINE-ZINC03453853

 MMsINC code: MMs01452580
Type: Neutral
Formula: C23H28N2O6S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(C(OCC(=O)Nc2ccc(OCC)cc2)=O)c(cc1)C
InChI:   InChI=1/C23H28N2O6S/c1-3-30-19-10-8-18(9-11-19)24-22(26)16-31-23(27)21-15-20(12-7-17(21)2)32(28,29)25-13-5-4-6-14-25/h7-12,15H,3-6,13-14,16H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.551 g/mol  logS: -5.28226  SlogP: 3.36382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328402  Sterimol/B1: 3.82892  Sterimol/B2: 3.85652  Sterimol/B3: 4.36301
  Sterimol/B4: 9.4307  Sterimol/L: 20.2171 
 
 Surface and Volume Properties
  Accessible surface: 773.437  Positive charged surface: 504.482  Negative charged surface: 268.954  Volume: 423.75
  Hydrophobic surface: 614.393  Hydrophilic surface: 159.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.