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ENAMINE-ZINC03407128

 MMsINC code: MMs01423488
Type: Neutral
Formula: C21H24N2O5S
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)c1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)C
InChI:   InChI=1/C21H24N2O5S/c1-14-12-23(13-15(2)28-14)29(26,27)20-10-6-18(7-11-20)21(25)22-19-8-4-17(5-9-19)16(3)24/h4-11,14-15H,12-13H2,1-3H3,(H,22,25)/t14-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.498 g/mol  logS: -4.5266  SlogP: 2.9394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472242  Sterimol/B1: 2.06906  Sterimol/B2: 4.26031  Sterimol/B3: 4.88846
  Sterimol/B4: 7.46598  Sterimol/L: 21.0096 
 
 Surface and Volume Properties
  Accessible surface: 693.423  Positive charged surface: 403.866  Negative charged surface: 289.557  Volume: 380.625
  Hydrophobic surface: 507.332  Hydrophilic surface: 186.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.