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ASINEX-ZINC01426665

 MMsINC code: MMs00254248
Type: Neutral
Formula: C16H16N2O6S2
SMILES:   S(=O)(=O)(Nc1cc2OCOc2cc1)c1cc2CCN(S(=O)(=O)C)c2cc1
InChI:   InChI=1/C16H16N2O6S2/c1-25(19,20)18-7-6-11-8-13(3-4-14(11)18)26(21,22)17-12-2-5-15-16(9-12)24-10-23-15/h2-5,8-9,17H,6-7,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.444 g/mol  logS: -3.09925  SlogP: 1.53817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186412  Sterimol/B1: 2.16503  Sterimol/B2: 3.87752  Sterimol/B3: 6.34469
  Sterimol/B4: 7.84885  Sterimol/L: 14.8599 
 
 Surface and Volume Properties
  Accessible surface: 576.615  Positive charged surface: 328.34  Negative charged surface: 248.275  Volume: 320
  Hydrophobic surface: 379.695  Hydrophilic surface: 196.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.