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ENAMINE-ZINC03413997

 MMsINC code: MMs01427777
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(N(CCC(=O)NCC1OCCC1)c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C21H26N2O4S/c1-17-9-11-18(12-10-17)23(28(25,26)20-7-3-2-4-8-20)14-13-21(24)22-16-19-6-5-15-27-19/h2-4,7-12,19H,5-6,13-16H2,1H3,(H,22,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.34573  SlogP: 2.87562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045797  Sterimol/B1: 2.06274  Sterimol/B2: 2.94877  Sterimol/B3: 4.57273
  Sterimol/B4: 11.3678  Sterimol/L: 18.526 
 
 Surface and Volume Properties
  Accessible surface: 688.769  Positive charged surface: 430.418  Negative charged surface: 258.351  Volume: 380.5
  Hydrophobic surface: 582.582  Hydrophilic surface: 106.187
 
 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.