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ENAMINE-ZINC03266051

 MMsINC code: MMs01339715
Type: Neutral
Formula: C23H22N2O6S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)COC(=O)c1ccccc1Oc1ccccc1
InChI:   InChI=1/C23H22N2O6S/c24-32(28,29)19-12-10-17(11-13-19)14-15-25-22(26)16-30-23(27)20-8-4-5-9-21(20)31-18-6-2-1-3-7-18/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)=81.9525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.503 g/mol  logS: -5.77787  SlogP: 2.64197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022472  Sterimol/B1: 2.4114  Sterimol/B2: 3.43091  Sterimol/B3: 3.8875
  Sterimol/B4: 7.4751  Sterimol/L: 25.198 
 
 Surface and Volume Properties
  Accessible surface: 765.499  Positive charged surface: 436.566  Negative charged surface: 328.933  Volume: 404.5
  Hydrophobic surface: 546.445  Hydrophilic surface: 219.054
 
 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


MMs01339716
ENAMINE-ZINC03266051