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ASINEX-ZINC00249296

 MMsINC code: MMs00099179
Type: Neutral
Formula: C14H16N2O4S
SMILES:   S(=O)(=O)(NCc1ncccc1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C14H16N2O4S/c1-19-13-7-6-12(9-14(13)20-2)21(17,18)16-10-11-5-3-4-8-15-11/h3-9,16H,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.358 g/mol  logS: -1.9863  SlogP: 1.8437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133878  Sterimol/B1: 2.2611  Sterimol/B2: 2.78257  Sterimol/B3: 6.21325
  Sterimol/B4: 7.08975  Sterimol/L: 15.8985 
 
 Surface and Volume Properties
  Accessible surface: 542.189  Positive charged surface: 365.059  Negative charged surface: 177.131  Volume: 275.875
  Hydrophobic surface: 428.049  Hydrophilic surface: 114.14
 
 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.