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ENAMINE-ZINC03565730

MMsINC code: MMs01511254

Type: Neutral
Formula: C23H22N2O5S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)COc1ccc(cc1)C(=O)c1ccccc1
InChI:   InChI=1/C23H22N2O5S/c24-31(28,29)21-12-6-17(7-13-21)14-15-25-22(26)16-30-20-10-8-19(9-11-20)23(27)18-4-2-1-3-5-18/h1-13H,14-16H2,(H,25,26)(H2,24,28,29)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=98.9041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.504 g/mol  logS: -5.73662  SlogP: 2.30267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177939  Sterimol/B1: 2.46644  Sterimol/B2: 3.62155  Sterimol/B3: 3.67126
  Sterimol/B4: 7.84646  Sterimol/L: 24.6439 
 
 Surface and Volume Properties
  Accessible surface: 742.893  Positive charged surface: 411.291  Negative charged surface: 331.601  Volume: 396.5
  Hydrophobic surface: 513.813  Hydrophilic surface: 229.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01511255
ENAMINE-ZINC03565730