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ENAMINE-ZINC03204745

 MMsINC code: MMs01305482
Type: Neutral
Formula: C21H24N2O5S
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)c1ccc(cc1)C(=O)Nc1cc(ccc1)C(=O)C
InChI:   InChI=1/C21H24N2O5S/c1-14-12-23(13-15(2)28-14)29(26,27)20-9-7-17(8-10-20)21(25)22-19-6-4-5-18(11-19)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)=103.377 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: 0.0607761  Sterimol/B1: 2.27997  Sterimol/B2: 2.8777  Sterimol/B3: 6.47299
  Sterimol/B4: 7.05541  Sterimol/L: 19.3534 
 
 Surface and Volume Properties
  Accessible surface: 693.726  Positive charged surface: 402.171  Negative charged surface: 291.555  Volume: 380.875
  Hydrophobic surface: 507.905  Hydrophilic surface: 185.821
 
 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.