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COMGENEX-ZINC00690472

MMsINC code: MMs01124186

Type: Neutral
Formula: C20H21NO5S
SMILES:   S1CCN(C(=O)c2ccc(OC)cc2OC)C1c1cc2OCCOc2cc1
InChI:   InChI=1/C20H21NO5S/c1-23-14-4-5-15(17(12-14)24-2)19(22)21-7-10-27-20(21)13-3-6-16-18(11-13)26-9-8-25-16/h3-6,11-12,20H,7-10H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=118.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.456 g/mol  logS: -4.56473  SlogP: 3.4583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151877  Sterimol/B1: 2.36333  Sterimol/B2: 4.82161  Sterimol/B3: 6.32381
  Sterimol/B4: 6.904  Sterimol/L: 17.7585 
 
 Surface and Volume Properties
  Accessible surface: 630.222  Positive charged surface: 472.129  Negative charged surface: 158.093  Volume: 355
  Hydrophobic surface: 532.728  Hydrophilic surface: 97.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.