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CHEMDIV-ZINC02503810

 MMsINC code: MMs00883130
Type: Neutral
Formula: C23H25NO6S2
SMILES:   S(=O)(=O)(c1c(C)c(NS(=O)(=O)c2ccc(OC)cc2)cc(C(C)C)c1O)c1cccc
c1
InChI:   InChI=1/C23H25NO6S2/c1-15(2)20-14-21(24-32(28,29)19-12-10-17(30-4)11-13-19)16(3)23(22(20)25)31(26,27)18-8-6-5-7-9-18/h5-15,24-25H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.586 g/mol  logS: -6.05108  SlogP: 4.46622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185304  Sterimol/B1: 2.58284  Sterimol/B2: 5.09584  Sterimol/B3: 5.30974
  Sterimol/B4: 8.81495  Sterimol/L: 17.1765 
 
 Surface and Volume Properties
  Accessible surface: 681.989  Positive charged surface: 372.454  Negative charged surface: 309.535  Volume: 416.875
  Hydrophobic surface: 492.474  Hydrophilic surface: 189.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.