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CHEMBRIDGE-ZINC04803750

 MMsINC code: MMs00787293
Type: Neutral
Formula: C14H12N4OS
SMILES:   s1c(-c2ccccc2)c(cc1C(=O)Nn1cnnc1)C
InChI:   InChI=1/C14H12N4OS/c1-10-7-12(14(19)17-18-8-15-16-9-18)20-13(10)11-5-3-2-4-6-11/h2-9H,1H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.343 g/mol  logS: -4.2921  SlogP: 2.69892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259758  Sterimol/B1: 2.308  Sterimol/B2: 2.38855  Sterimol/B3: 3.38837
  Sterimol/B4: 6.87024  Sterimol/L: 16.3416 
 
 Surface and Volume Properties
  Accessible surface: 500.575  Positive charged surface: 268.473  Negative charged surface: 232.102  Volume: 257.5
  Hydrophobic surface: 403.313  Hydrophilic surface: 97.262
 
 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.