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ENAMINE-ZINC03258249

 MMsINC code: MMs01334992
Type: Neutral
Formula: C23H24N2O6S2
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)cc1
InChI:   InChI=1/C23H24N2O6S2/c1-5-31-23(27)20-14(2)15(3)32-22(20)24-21(26)18-8-6-7-9-19(18)25-33(28,29)17-12-10-16(30-4)11-13-17/h6-13,25H,5H2,1-4H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.585 g/mol  logS: -6.2149  SlogP: 4.60334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158137  Sterimol/B1: 2.4244  Sterimol/B2: 5.42187  Sterimol/B3: 5.63928
  Sterimol/B4: 9.92704  Sterimol/L: 16.9102 
 
 Surface and Volume Properties
  Accessible surface: 760.22  Positive charged surface: 443.019  Negative charged surface: 317.201  Volume: 431
  Hydrophobic surface: 604.253  Hydrophilic surface: 155.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.