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ASINEX-ZINC02865407

 MMsINC code: MMs00279786
Type: Neutral
Formula: C12H15N3O3S3
SMILES:   s1c(nnc1SCCOC)NS(=O)(=O)Cc1ccccc1
InChI:   InChI=1/C12H15N3O3S3/c1-18-7-8-19-12-14-13-11(20-12)15-21(16,17)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.468 g/mol  logS: -4.69475  SlogP: 2.4849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232897  Sterimol/B1: 2.91068  Sterimol/B2: 3.15448  Sterimol/B3: 3.86329
  Sterimol/B4: 7.22186  Sterimol/L: 18.4098 
 
 Surface and Volume Properties
  Accessible surface: 578.332  Positive charged surface: 327.5  Negative charged surface: 250.832  Volume: 289.125
  Hydrophobic surface: 412.794  Hydrophilic surface: 165.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.