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ENAMINE-ZINC03434161

 MMsINC code: MMs01439461
Type: Neutral
Formula: C23H23N3O5S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1
InChI:   InChI=1/C23H23N3O5S/c24-32(29,30)21-12-6-17(7-13-21)14-15-25-22(27)16-26-23(28)18-8-10-20(11-9-18)31-19-4-2-1-3-5-19/h1-13H,14-16H2,(H,25,27)(H,26,28)(H2,24,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.519 g/mol  logS: -5.54227  SlogP: 2.21497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268408  Sterimol/B1: 2.74669  Sterimol/B2: 2.85041  Sterimol/B3: 4.98678
  Sterimol/B4: 7.58925  Sterimol/L: 25.1539 
 
 Surface and Volume Properties
  Accessible surface: 765.969  Positive charged surface: 434.035  Negative charged surface: 331.934  Volume: 411.625
  Hydrophobic surface: 539.802  Hydrophilic surface: 226.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01439462
ENAMINE-ZINC03434161