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ENAMINE-ZINC05262502

 MMsINC code: MMs01603852
Type: Neutral
Formula: C21H26N2O5S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(OCC(=O)NC(CCC)c1ccccc1)=O
InChI:   InChI=1/C21H26N2O5S/c1-4-8-19(16-9-6-5-7-10-16)22-20(24)15-28-21(25)17-11-13-18(14-12-17)29(26,27)23(2)3/h5-7,9-14,19H,4,8,15H2,1-3H3,(H,22,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.514 g/mol  logS: -4.66484  SlogP: 2.8468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423883  Sterimol/B1: 2.11065  Sterimol/B2: 2.52496  Sterimol/B3: 5.43749
  Sterimol/B4: 8.16632  Sterimol/L: 21.1191 
 
 Surface and Volume Properties
  Accessible surface: 724.326  Positive charged surface: 465.75  Negative charged surface: 258.576  Volume: 394.25
  Hydrophobic surface: 578.232  Hydrophilic surface: 146.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.