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ENAMINE-ZINC03404480

 MMsINC code: MMs01421825
Type: Neutral
Formula: C23H24N2O6S2
SMILES:   s1cc(nc1-c1ccccc1)COC(=O)C(NS(=O)(=O)c1cc2OCCOc2cc1)C(C)C
InChI:   InChI=1/C23H24N2O6S2/c1-15(2)21(25-33(27,28)18-8-9-19-20(12-18)30-11-10-29-19)23(26)31-13-17-14-32-22(24-17)16-6-4-3-5-7-16/h3-9,12,14-15,21,25H,10-11,13H2,1-2H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=90.0516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.585 g/mol  logS: -6.08749  SlogP: 3.894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973142  Sterimol/B1: 3.10788  Sterimol/B2: 3.19441  Sterimol/B3: 5.22837
  Sterimol/B4: 11.1456  Sterimol/L: 18.5227 
 
 Surface and Volume Properties
  Accessible surface: 749.503  Positive charged surface: 434.916  Negative charged surface: 314.587  Volume: 430.5
  Hydrophobic surface: 588.754  Hydrophilic surface: 160.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.