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ENAMINE-ZINC03269188

 MMsINC code: MMs01341430
Type: Neutral
Formula: C22H22N2O5S
SMILES:   S(CCC(N1C(=O)c2c(cccc2)C1=O)C(=O)Nc1ccccc1C(OCC)=O)C
InChI:   InChI=1/C22H22N2O5S/c1-3-29-22(28)16-10-6-7-11-17(16)23-19(25)18(12-13-30-2)24-20(26)14-8-4-5-9-15(14)21(24)27/h4-11,18H,3,12-13H2,1-2H3,(H,23,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.493 g/mol  logS: -5.83375  SlogP: 3.2197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700435  Sterimol/B1: 3.41913  Sterimol/B2: 5.18301  Sterimol/B3: 5.9811
  Sterimol/B4: 8.35141  Sterimol/L: 18.3506 
 
 Surface and Volume Properties
  Accessible surface: 714.079  Positive charged surface: 414.232  Negative charged surface: 299.847  Volume: 393.125
  Hydrophobic surface: 548.276  Hydrophilic surface: 165.803
 
 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.