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ENAMINE-ZINC05441479

 MMsINC code: MMs01612607
Type: Neutral
Formula: C21H25N3O4S
SMILES:   S(=O)(=O)(N(CC=C)CC(=O)Nc1ccc(cc1)CC)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C21H25N3O4S/c1-4-14-24(15-21(26)23-19-8-6-17(5-2)7-9-19)29(27,28)20-12-10-18(11-13-20)22-16(3)25/h4,6-13H,1,5,14-15H2,2-3H3,(H,22,25)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.514 g/mol  logS: -4.98969  SlogP: 3.02277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111667  Sterimol/B1: 3.40017  Sterimol/B2: 4.6569  Sterimol/B3: 4.77153
  Sterimol/B4: 9.42397  Sterimol/L: 16.9541 
 
 Surface and Volume Properties
  Accessible surface: 700.324  Positive charged surface: 425.979  Negative charged surface: 274.345  Volume: 390.75
  Hydrophobic surface: 494.403  Hydrophilic surface: 205.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.