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ASINEX-ZINC04898362

 MMsINC code: MMs00398623
Type: Neutral
Formula: C12H12ClN3O2S2
SMILES:   ClCC(=O)Nc1snc(SCCOc2ccccc2)n1
InChI:   InChI=1/C12H12ClN3O2S2/c13-8-10(17)14-11-15-12(16-20-11)19-7-6-18-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.832 g/mol  logS: -5.75832  SlogP: 2.8865  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00518855  Sterimol/B1: 2.37386  Sterimol/B2: 2.3775  Sterimol/B3: 3.50548
  Sterimol/B4: 4.22795  Sterimol/L: 20.7997 
 
 Surface and Volume Properties
  Accessible surface: 564.318  Positive charged surface: 314.504  Negative charged surface: 249.814  Volume: 277.75
  Hydrophobic surface: 347.781  Hydrophilic surface: 216.537
 
 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.