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CHEMBRIDGE-ZINC03542454

 MMsINC code: MMs00753668
Type: Neutral
Formula: C19H22N4OS
SMILES:   S(CC(=O)c1c2c([nH]c1)cccc2)c1nnc(n1C)C1CCCCC1
InChI:   InChI=1/C19H22N4OS/c1-23-18(13-7-3-2-4-8-13)21-22-19(23)25-12-17(24)15-11-20-16-10-6-5-9-14(15)16/h5-6,9-11,13,20H,2-4,7-8,12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.478 g/mol  logS: -5.72913  SlogP: 4.6783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243959  Sterimol/B1: 2.04345  Sterimol/B2: 3.61439  Sterimol/B3: 3.64414
  Sterimol/B4: 7.03448  Sterimol/L: 20.7819 
 
 Surface and Volume Properties
  Accessible surface: 620.946  Positive charged surface: 399.67  Negative charged surface: 215.716  Volume: 342.25
  Hydrophobic surface: 478.533  Hydrophilic surface: 142.413
 
 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.