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ANALYTICONDISCOVERY-ZINC05415206

 MMsINC code: MMs00037194
Type: Neutral
Formula: C21H28N2O5S
SMILES:   S(=O)(=O)(N1CC(CC)C(CC1)CC(=O)NCc1occc1)c1ccc(OC)cc1
InChI:   InChI=1/C21H28N2O5S/c1-3-16-15-23(29(25,26)20-8-6-18(27-2)7-9-20)11-10-17(16)13-21(24)22-14-19-5-4-12-28-19/h4-9,12,16-17H,3,10-11,13-15H2,1-2H3,(H,22,24)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.53 g/mol  logS: -4.26848  SlogP: 3.2979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111315  Sterimol/B1: 2.4842  Sterimol/B2: 5.13393  Sterimol/B3: 6.47963
  Sterimol/B4: 6.7869  Sterimol/L: 17.9261 
 
 Surface and Volume Properties
  Accessible surface: 662.766  Positive charged surface: 426.393  Negative charged surface: 236.373  Volume: 388.625
  Hydrophobic surface: 518.339  Hydrophilic surface: 144.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.