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ASINEX-ZINC00877668

 MMsINC code: MMs00204463
Type: Neutral
Formula: C21H15N3OS
SMILES:   s1c(c(nc1NC(=O)c1cccnc1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C21H15N3OS/c25-20(17-12-7-13-22-14-17)24-21-23-18(15-8-3-1-4-9-15)19(26-21)16-10-5-2-6-11-16/h1-14H,(H,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.437 g/mol  logS: -6.35846  SlogP: 5.1244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296226  Sterimol/B1: 2.41327  Sterimol/B2: 2.79867  Sterimol/B3: 3.62104
  Sterimol/B4: 8.68356  Sterimol/L: 18.0549 
 
 Surface and Volume Properties
  Accessible surface: 604.054  Positive charged surface: 350.609  Negative charged surface: 253.445  Volume: 338.125
  Hydrophobic surface: 533.953  Hydrophilic surface: 70.101
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.