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ASINEX-ZINC01812465

 MMsINC code: MMs00258315
Type: Neutral
Formula: C13H17NO6S
SMILES:   S(=O)(=O)(NCCCO)c1cc(ccc1OC)\C=C\C(O)=O
InChI:   InChI=1/C13H17NO6S/c1-20-11-5-3-10(4-6-13(16)17)9-12(11)21(18,19)14-7-2-8-15/h3-6,9,14-15H,2,7-8H2,1H3,(H,16,17)/b6-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.346 g/mol  logS: -1.74769  SlogP: 0.4537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753814  Sterimol/B1: 2.04249  Sterimol/B2: 3.46734  Sterimol/B3: 4.55973
  Sterimol/B4: 7.42383  Sterimol/L: 17.2703 
 
 Surface and Volume Properties
  Accessible surface: 533.179  Positive charged surface: 319.052  Negative charged surface: 214.127  Volume: 269.875
  Hydrophobic surface: 292.818  Hydrophilic surface: 240.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00258316
ASINEX-ZINC01812465