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PUBCHEM-ZINC01121445

 MMsINC code: MMs02774379
Type: Neutral
Formula: C24H26N2O5S
SMILES:   S(=O)(=O)(NC(C)c1ccccc1)c1ccc(OCC(=O)NCc2ccccc2OC)cc1
InChI:   InChI=1/C24H26N2O5S/c1-18(19-8-4-3-5-9-19)26-32(28,29)22-14-12-21(13-15-22)31-17-24(27)25-16-20-10-6-7-11-23(20)30-2/h3-15,18,26H,16-17H2,1-2H3,(H,25,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.547 g/mol  logS: -5.3592  SlogP: 3.7918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646527  Sterimol/B1: 2.12658  Sterimol/B2: 5.57586  Sterimol/B3: 5.58467
  Sterimol/B4: 6.71072  Sterimol/L: 19.5666 
 
 Surface and Volume Properties
  Accessible surface: 773.604  Positive charged surface: 464.465  Negative charged surface: 309.138  Volume: 428.125
  Hydrophobic surface: 622.388  Hydrophilic surface: 151.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.