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ASINEX-ZINC00806852

 MMsINC code: MMs00173105
Type: Neutral
Formula: C18H15N3O2S
SMILES:   s1c2c(nc1NC(=O)C1CC(=O)N(C1)c1ccccc1)cccc2
InChI:   InChI=1/C18H15N3O2S/c22-16-10-12(11-21(16)13-6-2-1-3-7-13)17(23)20-18-19-14-8-4-5-9-15(14)24-18/h1-9,12H,10-11H2,(H,19,20,23)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.403 g/mol  logS: -4.5515  SlogP: 3.2879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652005  Sterimol/B1: 2.39213  Sterimol/B2: 3.68645  Sterimol/B3: 3.77346
  Sterimol/B4: 7.1953  Sterimol/L: 17.4225 
 
 Surface and Volume Properties
  Accessible surface: 574.778  Positive charged surface: 317.455  Negative charged surface: 257.323  Volume: 305.375
  Hydrophobic surface: 468.663  Hydrophilic surface: 106.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.