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CHEMDIV-ZINC06780892

 MMsINC code: MMs01021458
Type: Neutral
Formula: C19H19N3O2S
SMILES:   s1ccnc1NC(=O)C(=O)c1cc(n(-c2c(cccc2C)C)c1C)C
InChI:   InChI=1/C19H19N3O2S/c1-11-6-5-7-12(2)16(11)22-13(3)10-15(14(22)4)17(23)18(24)21-19-20-8-9-25-19/h5-10H,1-4H3,(H,20,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -4.2664  SlogP: 3.98888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106693  Sterimol/B1: 2.24033  Sterimol/B2: 4.40569  Sterimol/B3: 4.87949
  Sterimol/B4: 7.25736  Sterimol/L: 18.508 
 
 Surface and Volume Properties
  Accessible surface: 589.596  Positive charged surface: 345.185  Negative charged surface: 244.411  Volume: 336.5
  Hydrophobic surface: 490.412  Hydrophilic surface: 99.184
 
 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.