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ENAMINE-ZINC03560484

 MMsINC code: MMs01508705
Type: Neutral
Formula: C23H29N3O4S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1cc(ccc1)C(=O)Nc1ccccc1N1CCOCC1
InChI:   InChI=1/C23H29N3O4S/c27-23(24-21-10-3-4-11-22(21)25-14-16-30-17-15-25)19-8-7-9-20(18-19)31(28,29)26-12-5-1-2-6-13-26/h3-4,7-11,18H,1-2,5-6,12-17H2,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.568 g/mol  logS: -4.44324  SlogP: 3.3402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786051  Sterimol/B1: 2.53665  Sterimol/B2: 3.65481  Sterimol/B3: 5.24044
  Sterimol/B4: 8.27965  Sterimol/L: 18.1775 
 
 Surface and Volume Properties
  Accessible surface: 694.445  Positive charged surface: 471.972  Negative charged surface: 222.474  Volume: 415.625
  Hydrophobic surface: 595.009  Hydrophilic surface: 99.436
 
 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.