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ASINEX-ZINC00235465

 MMsINC code: MMs00095576
Type: Neutral
Formula: C18H15N3OS
SMILES:   s1c2c(nc1-c1c[nH]nc1-c1c(cc(cc1O)C)C)cccc2
InChI:   InChI=1/C18H15N3OS/c1-10-7-11(2)16(14(22)8-10)17-12(9-19-21-17)18-20-13-5-3-4-6-15(13)23-18/h3-9,22H,1-2H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.404 g/mol  logS: -6.17276  SlogP: 4.67584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107487  Sterimol/B1: 2.17487  Sterimol/B2: 4.20659  Sterimol/B3: 4.23495
  Sterimol/B4: 9.44443  Sterimol/L: 14.4599 
 
 Surface and Volume Properties
  Accessible surface: 550.649  Positive charged surface: 327.392  Negative charged surface: 223.257  Volume: 301.625
  Hydrophobic surface: 411.209  Hydrophilic surface: 139.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.