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ENAMINE-ZINC03534004

 MMsINC code: MMs01495257
Type: Neutral
Formula: C22H26N2O4S
SMILES:   S1(=O)(=O)CC(NC(=O)CN(C(=O)C(c2ccccc2)c2ccccc2)CC)CC1
InChI:   InChI=1/C22H26N2O4S/c1-2-24(15-20(25)23-19-13-14-29(27,28)16-19)22(26)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19,21H,2,13-16H2,1H3,(H,23,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.526 g/mol  logS: -4.09051  SlogP: 1.9703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101237  Sterimol/B1: 2.16514  Sterimol/B2: 2.98354  Sterimol/B3: 5.66007
  Sterimol/B4: 10.032  Sterimol/L: 17.1239 
 
 Surface and Volume Properties
  Accessible surface: 679.599  Positive charged surface: 404.095  Negative charged surface: 275.504  Volume: 388.75
  Hydrophobic surface: 536.374  Hydrophilic surface: 143.225
 
 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.