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COMGENEX-ZINC06740333

 MMsINC code: MMs01199169
Type: Neutral
Formula: C19H19N3O3S2
SMILES:   s1c(nnc1SCc1cc(OC)cc(OC)c1)NC(=O)Cc1ccccc1
InChI:   InChI=1/C19H19N3O3S2/c1-24-15-8-14(9-16(11-15)25-2)12-26-19-22-21-18(27-19)20-17(23)10-13-6-4-3-5-7-13/h3-9,11H,10,12H2,1-2H3,(H,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.511 g/mol  logS: -6.84635  SlogP: 4.29517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042075  Sterimol/B1: 2.49219  Sterimol/B2: 4.16487  Sterimol/B3: 5.47874
  Sterimol/B4: 7.10373  Sterimol/L: 20.537 
 
 Surface and Volume Properties
  Accessible surface: 696.023  Positive charged surface: 431.773  Negative charged surface: 264.25  Volume: 362.875
  Hydrophobic surface: 542.505  Hydrophilic surface: 153.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.