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ENAMINE-ZINC05455353

 MMsINC code: MMs01615797
Type: Neutral
Formula: C21H22N2O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(NC(=O)c2oc3c(c2)cccc3)c(cc1)C
InChI:   InChI=1/C21H22N2O4S/c1-15-9-10-17(28(25,26)23-11-5-2-6-12-23)14-18(15)22-21(24)20-13-16-7-3-4-8-19(16)27-20/h3-4,7-10,13-14H,2,5-6,11-12H2,1H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.483 g/mol  logS: -5.7813  SlogP: 4.16812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322213  Sterimol/B1: 2.14563  Sterimol/B2: 2.6008  Sterimol/B3: 5.0316
  Sterimol/B4: 9.32278  Sterimol/L: 18.7746 
 
 Surface and Volume Properties
  Accessible surface: 654.967  Positive charged surface: 395.602  Negative charged surface: 253.605  Volume: 364.375
  Hydrophobic surface: 564.617  Hydrophilic surface: 90.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.