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COMGENEX-ZINC04919827

 MMsINC code: MMs01168835
Type: Neutral
Formula: C19H19N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1c2c(ccc1)cccc2)C(C)C
InChI:   InChI=1/C19H19N3O2S/c1-13(2)22(12-17(23)21-19-20-10-11-25-19)18(24)16-9-5-7-14-6-3-4-8-15(14)16/h3-11,13H,12H2,1-2H3,(H,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -5.42512  SlogP: 3.7856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.383807  Sterimol/B1: 2.47426  Sterimol/B2: 5.00218  Sterimol/B3: 5.01491
  Sterimol/B4: 9.24031  Sterimol/L: 13.5866 
 
 Surface and Volume Properties
  Accessible surface: 585.591  Positive charged surface: 347.577  Negative charged surface: 229.996  Volume: 332.25
  Hydrophobic surface: 473.351  Hydrophilic surface: 112.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.