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ASINEX-ZINC05007428

 MMsINC code: MMs00434726
Type: Neutral
Formula: C11H15NO4S
SMILES:   S(=O)(=O)(NC(CC)C(O)=O)Cc1ccccc1
InChI:   InChI=1/C11H15NO4S/c1-2-10(11(13)14)12-17(15,16)8-9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3,(H,13,14)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=26.3974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.31 g/mol  logS: -1.69172  SlogP: 1.2356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120516  Sterimol/B1: 2.10049  Sterimol/B2: 3.56589  Sterimol/B3: 4.06856
  Sterimol/B4: 6.47349  Sterimol/L: 14.0173 
 
 Surface and Volume Properties
  Accessible surface: 456.755  Positive charged surface: 258.703  Negative charged surface: 198.051  Volume: 230.75
  Hydrophobic surface: 291.087  Hydrophilic surface: 165.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00434727
ASINEX-ZINC05007428