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ASINEX-ZINC00421894

 MMsINC code: MMs00133999
Type: Neutral
Formula: C17H16N2O3S
SMILES:   S(Cc1ccccc1)c1oc(nn1)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C17H16N2O3S/c1-20-14-9-8-13(10-15(14)21-2)16-18-19-17(22-16)23-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.392 g/mol  logS: -6.84371  SlogP: 4.3125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267576  Sterimol/B1: 1.99474  Sterimol/B2: 3.61913  Sterimol/B3: 3.61933
  Sterimol/B4: 7.47076  Sterimol/L: 19.9723 
 
 Surface and Volume Properties
  Accessible surface: 606.45  Positive charged surface: 380.803  Negative charged surface: 225.647  Volume: 305.75
  Hydrophobic surface: 477.027  Hydrophilic surface: 129.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.