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ENAMINE-ZINC03217141

 MMsINC code: MMs01310829
Type: Neutral
Formula: C23H22N2O5S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)c1ccc(cc1)-c1ccc(OC(=O)C)cc1
InChI:   InChI=1/C23H22N2O5S/c1-16(26)30-21-10-8-19(9-11-21)18-4-6-20(7-5-18)23(27)25-15-14-17-2-12-22(13-3-17)31(24,28)29/h2-13H,14-15H2,1H3,(H,25,27)(H2,24,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.504 g/mol  logS: -6.36689  SlogP: 2.89877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161104  Sterimol/B1: 2.55505  Sterimol/B2: 3.19282  Sterimol/B3: 4.14091
  Sterimol/B4: 5.69891  Sterimol/L: 25.7146 
 
 Surface and Volume Properties
  Accessible surface: 740.702  Positive charged surface: 387.497  Negative charged surface: 342.297  Volume: 398.5
  Hydrophobic surface: 520.238  Hydrophilic surface: 220.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01310830
ENAMINE-ZINC03217141