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ENAMINE-ZINC03426461

 MMsINC code: MMs01434776
Type: Neutral
Formula: C23H26N2O6S3
SMILES:   s1cc(nc1-c1cc(OC)c(OCC)cc1)COC(=O)C1CCN(S(=O)(=O)c2sccc2)CC1
InChI:   InChI=1/C23H26N2O6S3/c1-3-30-19-7-6-17(13-20(19)29-2)22-24-18(15-33-22)14-31-23(26)16-8-10-25(11-9-16)34(27,28)21-5-4-12-32-21/h4-7,12-13,15-16H,3,8-11,14H2,1-2H3

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Potential Energy
Epot(MMFF94)=91.4798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.667 g/mol  logS: -5.88456  SlogP: 4.6894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136111  Sterimol/B1: 3.25543  Sterimol/B2: 3.57087  Sterimol/B3: 3.90931
  Sterimol/B4: 7.24986  Sterimol/L: 26.1205 
 
 Surface and Volume Properties
  Accessible surface: 823.211  Positive charged surface: 498.194  Negative charged surface: 325.017  Volume: 455.875
  Hydrophobic surface: 678.3  Hydrophilic surface: 144.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.