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ENAMINE-ZINC03319315

MMsINC code: MMs01369183

Type: Neutral
Formula: C23H22N2O6S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(OCC(=O)NCc1occc1)=O
InChI:   InChI=1/C23H22N2O6S/c1-16-12-17-6-2-3-10-21(17)25(16)32(28,29)20-9-4-7-18(13-20)23(27)31-15-22(26)24-14-19-8-5-11-30-19/h2-11,13,16H,12,14-15H2,1H3,(H,24,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=90.0753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.503 g/mol  logS: -5.70715  SlogP: 3.15907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477349  Sterimol/B1: 2.55678  Sterimol/B2: 4.40255  Sterimol/B3: 4.85372
  Sterimol/B4: 7.38281  Sterimol/L: 22.1557 
 
 Surface and Volume Properties
  Accessible surface: 724.037  Positive charged surface: 397.982  Negative charged surface: 326.055  Volume: 404.25
  Hydrophobic surface: 551.632  Hydrophilic surface: 172.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.