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ENAMINE-ZINC05636310

 MMsINC code: MMs01629764
Type: Neutral
Formula: C21H21N3O4S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(NC(=O)c2c(noc2C)-c2ccccc2)ccc1
InChI:   InChI=1/C21H21N3O4S/c1-15-19(20(23-28-15)16-8-3-2-4-9-16)21(25)22-17-10-7-11-18(14-17)29(26,27)24-12-5-6-13-24/h2-4,7-11,14H,5-6,12-13H2,1H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.482 g/mol  logS: -5.17573  SlogP: 3.68682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608034  Sterimol/B1: 2.52314  Sterimol/B2: 3.11171  Sterimol/B3: 4.98262
  Sterimol/B4: 9.12709  Sterimol/L: 17.8128 
 
 Surface and Volume Properties
  Accessible surface: 656.521  Positive charged surface: 360.626  Negative charged surface: 295.895  Volume: 373
  Hydrophobic surface: 537.115  Hydrophilic surface: 119.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.