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PUBCHEM-ZINC00958045

 MMsINC code: MMs02744350
Type: Neutral
Formula: C24H27N3O6S
SMILES:   S(=O)(=O)(Nc1ncccc1)c1ccc(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)cc1
InChI:   InChI=1/C24H27N3O6S/c1-4-31-20-15-17(16-21(32-5-2)23(20)33-6-3)24(28)26-18-10-12-19(13-11-18)34(29,30)27-22-9-7-8-14-25-22/h7-16H,4-6H2,1-3H3,(H,25,27)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.561 g/mol  logS: -5.2026  SlogP: 4.3308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278614  Sterimol/B1: 2.54699  Sterimol/B2: 3.13793  Sterimol/B3: 4.59472
  Sterimol/B4: 11.1616  Sterimol/L: 20.2433 
 
 Surface and Volume Properties
  Accessible surface: 803.61  Positive charged surface: 517.076  Negative charged surface: 286.534  Volume: 441.25
  Hydrophobic surface: 593.786  Hydrophilic surface: 209.824
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.