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ENAMINE-ZINC06114281

 MMsINC code: MMs01658071
Type: Neutral
Formula: C23H22N2O3S
SMILES:   s1cc(nc1-c1ccc(cc1)C)COC(=O)c1ccc(cc1)CN1CCCC1=O
InChI:   InChI=1/C23H22N2O3S/c1-16-4-8-18(9-5-16)22-24-20(15-29-22)14-28-23(27)19-10-6-17(7-11-19)13-25-12-2-3-21(25)26/h4-11,15H,2-3,12-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.506 g/mol  logS: -5.98931  SlogP: 5.13072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263467  Sterimol/B1: 3.68496  Sterimol/B2: 4.00126  Sterimol/B3: 4.26494
  Sterimol/B4: 5.22155  Sterimol/L: 22.8293 
 
 Surface and Volume Properties
  Accessible surface: 712.701  Positive charged surface: 420.801  Negative charged surface: 291.9  Volume: 390.625
  Hydrophobic surface: 606.691  Hydrophilic surface: 106.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.