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CHEMDIV-ZINC03620738

 MMsINC code: MMs00911570
Type: Neutral
Formula: C24H27NO7S2
SMILES:   S(=O)(=O)(c1c(C)c(NS(=O)(=O)c2ccc(OC)cc2)cc(C(C)C)c1O)c1ccc(
OC)cc1
InChI:   InChI=1/C24H27NO7S2/c1-15(2)21-14-22(25-34(29,30)20-12-8-18(32-5)9-13-20)16(3)24(23(21)26)33(27,28)19-10-6-17(31-4)7-11-19/h6-15,25-26H,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.612 g/mol  logS: -6.10146  SlogP: 4.47482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135024  Sterimol/B1: 2.41821  Sterimol/B2: 5.13312  Sterimol/B3: 5.23408
  Sterimol/B4: 8.85117  Sterimol/L: 19.2461 
 
 Surface and Volume Properties
  Accessible surface: 723.745  Positive charged surface: 431.431  Negative charged surface: 292.314  Volume: 444
  Hydrophobic surface: 521.941  Hydrophilic surface: 201.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 1
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Ions/Tautomers related molecules: no related molecules available.