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ASINEX-ZINC04986569

 MMsINC code: MMs00423283
Type: Neutral
Formula: C18H17N3O3S
SMILES:   s1cccc1C1=NN(CC(=O)Nc2ccccc2OCC)C(=O)C=C1
InChI:   InChI=1/C18H17N3O3S/c1-2-24-15-7-4-3-6-13(15)19-17(22)12-21-18(23)10-9-14(20-21)16-8-5-11-25-16/h3-11H,2,12H2,1H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.418 g/mol  logS: -4.79841  SlogP: 2.888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746077  Sterimol/B1: 2.64535  Sterimol/B2: 3.18969  Sterimol/B3: 5.29275
  Sterimol/B4: 6.85408  Sterimol/L: 18.3338 
 
 Surface and Volume Properties
  Accessible surface: 619.675  Positive charged surface: 346.218  Negative charged surface: 273.457  Volume: 324.5
  Hydrophobic surface: 505.492  Hydrophilic surface: 114.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.