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CHEMDIV-ZINC01115820

MMsINC code: MMs00862983

Type: Neutral
Formula: C24H24N2O5S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1cc(ccc1)C(=O)C)c1ccc(OC)cc1)c1ccc(cc1)C
InChI:   InChI=1/C24H24N2O5S/c1-17-7-13-23(14-8-17)32(29,30)26(21-9-11-22(31-3)12-10-21)16-24(28)25-20-6-4-5-19(15-20)18(2)27/h4-15H,16H2,1-3H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=128.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.531 g/mol  logS: -5.9553  SlogP: 4.04022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109822  Sterimol/B1: 2.57197  Sterimol/B2: 4.45591  Sterimol/B3: 4.77341
  Sterimol/B4: 11.7134  Sterimol/L: 18.4575 
 
 Surface and Volume Properties
  Accessible surface: 740.873  Positive charged surface: 441.687  Negative charged surface: 299.185  Volume: 420.25
  Hydrophobic surface: 612.155  Hydrophilic surface: 128.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1

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Ions/Tautomers related molecules: no related molecules available.