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COMGENEX-ZINC04157734

 MMsINC code: MMs01129775
Type: Tautomer
Formula: C19H21N3O3S2
SMILES:   s1cc(nc1CSc1ncc(n1CCc1ccccc1)CO)C(OCC)=O
InChI:   InChI=1/C19H21N3O3S2/c1-2-25-18(24)16-12-26-17(21-16)13-27-19-20-10-15(11-23)22(19)9-8-14-6-4-3-5-7-14/h3-7,10,12,23H,2,8-9,11,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.527 g/mol  logS: -4.59077  SlogP: 4.34277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963438  Sterimol/B1: 2.00318  Sterimol/B2: 6.28339  Sterimol/B3: 6.58505
  Sterimol/B4: 8.13778  Sterimol/L: 17.914 
 
 Surface and Volume Properties
  Accessible surface: 704.76  Positive charged surface: 438.357  Negative charged surface: 266.403  Volume: 371.375
  Hydrophobic surface: 523.714  Hydrophilic surface: 181.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01129774
COMGENEX-ZINC04157734