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COMGENEX-ZINC06668953

 MMsINC code: MMs01177126
Type: Neutral
Formula: C19H28N2O6S
SMILES:   S1CC(N(C(=O)c2cc(OC)c(OC)c(OC)c2)C1CC)C(=O)NCCOC
InChI:   InChI=1/C19H28N2O6S/c1-6-16-21(13(11-28-16)18(22)20-7-8-24-2)19(23)12-9-14(25-3)17(27-5)15(10-12)26-4/h9-10,13,16H,6-8,11H2,1-5H3,(H,20,22)/t13-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.507 g/mol  logS: -3.4418  SlogP: 1.7687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12497  Sterimol/B1: 2.3641  Sterimol/B2: 2.94268  Sterimol/B3: 6.53172
  Sterimol/B4: 9.19386  Sterimol/L: 18.0207 
 
 Surface and Volume Properties
  Accessible surface: 692.058  Positive charged surface: 560.56  Negative charged surface: 131.498  Volume: 383.75
  Hydrophobic surface: 563.264  Hydrophilic surface: 128.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.