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ASINEX-ZINC00420605

 MMsINC code: MMs00133283
Type: Neutral
Formula: C18H17N3O2S
SMILES:   S(CC(=O)c1ccccc1)c1nnc(n1C)COc1ccccc1
InChI:   InChI=1/C18H17N3O2S/c1-21-17(12-23-15-10-6-3-7-11-15)19-20-18(21)24-13-16(22)14-8-4-2-5-9-14/h2-11H,12-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.419 g/mol  logS: -5.24988  SlogP: 3.9947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302215  Sterimol/B1: 2.10735  Sterimol/B2: 3.2334  Sterimol/B3: 3.85317
  Sterimol/B4: 6.82293  Sterimol/L: 20.9244 
 
 Surface and Volume Properties
  Accessible surface: 609.264  Positive charged surface: 344.063  Negative charged surface: 265.201  Volume: 321.625
  Hydrophobic surface: 490.6  Hydrophilic surface: 118.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.