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COMGENEX-ZINC04526516

 MMsINC code: MMs01144795
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.234 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: 0.244807  Sterimol/B1: 2.39084  Sterimol/B2: 2.40177  Sterimol/B3: 7.45068
  Sterimol/B4: 8.85708  Sterimol/L: 17.0433 
 
 Surface and Volume Properties
  Accessible surface: 662.598  Positive charged surface: 537.919  Negative charged surface: 124.679  Volume: 378.875
  Hydrophobic surface: 542.212  Hydrophilic surface: 120.386
 
 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.