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ASINEX-ZINC04362893

 MMsINC code: MMs00327252
Type: Neutral
Formula: C9H11NO4S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCC(O)=O
InChI:   InChI=1/C9H11NO4S/c10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)(H2,10,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.23208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.256 g/mol  logS: -1.52428  SlogP: 0.35117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642045  Sterimol/B1: 2.41986  Sterimol/B2: 2.64729  Sterimol/B3: 3.43611
  Sterimol/B4: 4.81573  Sterimol/L: 14.4863 
 
 Surface and Volume Properties
  Accessible surface: 418.583  Positive charged surface: 224.44  Negative charged surface: 194.143  Volume: 191.25
  Hydrophobic surface: 185.802  Hydrophilic surface: 232.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00327253
ASINEX-ZINC04362893