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ENAMINE-ZINC03431698

 MMsINC code: MMs01438076
Type: Neutral
Formula: C23H26N2O5S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(OCC(=O)N1CCCCC1)=O
InChI:   InChI=1/C23H26N2O5S/c1-17-14-18-8-3-4-11-21(18)25(17)31(28,29)20-10-7-9-19(15-20)23(27)30-16-22(26)24-12-5-2-6-13-24/h3-4,7-11,15,17H,2,5-6,12-14,16H2,1H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=90.4117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.536 g/mol  logS: -4.83584  SlogP: 2.99577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045407  Sterimol/B1: 2.51267  Sterimol/B2: 3.92468  Sterimol/B3: 4.80143
  Sterimol/B4: 7.48603  Sterimol/L: 20.7373 
 
 Surface and Volume Properties
  Accessible surface: 702.384  Positive charged surface: 439.639  Negative charged surface: 262.745  Volume: 408.625
  Hydrophobic surface: 566.205  Hydrophilic surface: 136.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.