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ASINEX-ZINC00421917

 MMsINC code: MMs00134011
Type: Neutral
Formula: C16H15N3O3S
SMILES:   S(CC(=O)Nc1cccc(C)c1C)c1oc(nn1)-c1occc1
InChI:   InChI=1/C16H15N3O3S/c1-10-5-3-6-12(11(10)2)17-14(20)9-23-16-19-18-15(22-16)13-7-4-8-21-13/h3-8H,9H2,1-2H3,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.38 g/mol  logS: -7.17332  SlogP: 3.67724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00736016  Sterimol/B1: 2.38248  Sterimol/B2: 2.84358  Sterimol/B3: 3.05938
  Sterimol/B4: 5.66641  Sterimol/L: 20.3985 
 
 Surface and Volume Properties
  Accessible surface: 580.634  Positive charged surface: 296.276  Negative charged surface: 284.358  Volume: 298.625
  Hydrophobic surface: 423.339  Hydrophilic surface: 157.295
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.