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CHEMBRIDGE-ZINC01067755

 MMsINC code: MMs00657420
Type: Neutral
Formula: C19H15N5OS
SMILES:   s1c2c(nc1Nc1nc(C)c(cn1)C(=O)Nc1ccccc1)cccc2
InChI:   InChI=1/C19H15N5OS/c1-12-14(17(25)22-13-7-3-2-4-8-13)11-20-18(21-12)24-19-23-15-9-5-6-10-16(15)26-19/h2-11H,1H3,(H,22,25)(H,20,21,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.429 g/mol  logS: -6.08003  SlogP: 4.39062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00639586  Sterimol/B1: 2.36586  Sterimol/B2: 2.37478  Sterimol/B3: 2.88471
  Sterimol/B4: 8.4742  Sterimol/L: 19.9764 
 
 Surface and Volume Properties
  Accessible surface: 612.02  Positive charged surface: 363.568  Negative charged surface: 248.451  Volume: 328.75
  Hydrophobic surface: 498.502  Hydrophilic surface: 113.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.