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ENAMINE-ZINC03317816

 MMsINC code: MMs01368156
Type: Neutral
Formula: C23H26N2O5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(ccc1C)C(OCC(=O)N1CCc2c1cccc2)=O
InChI:   InChI=1/C23H26N2O5S/c1-17-9-10-19(15-21(17)31(28,29)24-12-5-2-6-13-24)23(27)30-16-22(26)25-14-11-18-7-3-4-8-20(18)25/h3-4,7-10,15H,2,5-6,11-14,16H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.536 g/mol  logS: -4.6691  SlogP: 2.91569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289508  Sterimol/B1: 2.66862  Sterimol/B2: 3.70235  Sterimol/B3: 4.24777
  Sterimol/B4: 7.62149  Sterimol/L: 20.6204 
 
 Surface and Volume Properties
  Accessible surface: 701.494  Positive charged surface: 435.014  Negative charged surface: 266.48  Volume: 403
  Hydrophobic surface: 577.674  Hydrophilic surface: 123.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.