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ASINEX-ZINC01199315

 MMsINC code: MMs00230842
Type: Neutral
Formula: C17H14N2O5S2
SMILES:   S\1\C(=C\c2cc(OC)c(O)cc2)\C(=O)N/C/1=N\S(=O)(=O)c1ccccc1
InChI:   InChI=1/C17H14N2O5S2/c1-24-14-9-11(7-8-13(14)20)10-15-16(21)18-17(25-15)19-26(22,23)12-5-3-2-4-6-12/h2-10,20H,1H3,(H,18,19,21)/b15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.44 g/mol  logS: -4.92081  SlogP: 2.3496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271226  Sterimol/B1: 1.969  Sterimol/B2: 3.07653  Sterimol/B3: 4.06426
  Sterimol/B4: 6.77671  Sterimol/L: 19.8239 
 
 Surface and Volume Properties
  Accessible surface: 614.436  Positive charged surface: 342.718  Negative charged surface: 271.718  Volume: 324.75
  Hydrophobic surface: 399.052  Hydrophilic surface: 215.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.