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ENAMINE-ZINC03308507

 MMsINC code: MMs01362556
Type: Neutral
Formula: C26H23NO5S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(OCC(=O)c1ccccc1)=O)cccc2)\C=C\c1ccccc1
InChI:   InChI=1/C26H23NO5S/c28-25(21-11-5-2-6-12-21)19-32-26(29)24-17-22-13-7-8-14-23(22)18-27(24)33(30,31)16-15-20-9-3-1-4-10-20/h1-16,24H,17-19H2/b16-15+/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.538 g/mol  logS: -5.97424  SlogP: 4.10647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904356  Sterimol/B1: 2.41499  Sterimol/B2: 3.76314  Sterimol/B3: 6.03208
  Sterimol/B4: 10.8101  Sterimol/L: 18.6716 
 
 Surface and Volume Properties
  Accessible surface: 733.187  Positive charged surface: 391.471  Negative charged surface: 341.716  Volume: 425.25
  Hydrophobic surface: 630.728  Hydrophilic surface: 102.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.