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COMGENEX-ZINC04526515

 MMsINC code: MMs01144794
Type: Neutral
Formula: C19H28N2O5S
SMILES:   S1CC(N(C(=O)C(C)C)C1c1cc(OC)c(OC)cc1)C(=O)NCCOC
InChI:   InChI=1/C19H28N2O5S/c1-12(2)18(23)21-14(17(22)20-8-9-24-3)11-27-19(21)13-6-7-15(25-4)16(10-13)26-5/h6-7,10,12,14,19H,8-9,11H2,1-5H3,(H,20,22)/t14-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.508 g/mol  logS: -3.27334  SlogP: 2.1605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141527  Sterimol/B1: 1.969  Sterimol/B2: 3.53578  Sterimol/B3: 7.64277
  Sterimol/B4: 8.06785  Sterimol/L: 18.3096 
 
 Surface and Volume Properties
  Accessible surface: 673.675  Positive charged surface: 529.453  Negative charged surface: 144.222  Volume: 378.5
  Hydrophobic surface: 535.569  Hydrophilic surface: 138.106
 
 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.