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ASINEX-ZINC03888191

 MMsINC code: MMs00292030
Type: Neutral
Formula: C12H15NO4S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(C(O)=O)c(cc1)C
InChI:   InChI=1/C12H15NO4S/c1-9-4-5-10(8-11(9)12(14)15)18(16,17)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=35.4726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.321 g/mol  logS: -2.29414  SlogP: 1.47772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137705  Sterimol/B1: 2.71554  Sterimol/B2: 3.40116  Sterimol/B3: 5.25143
  Sterimol/B4: 5.91526  Sterimol/L: 12.7199 
 
 Surface and Volume Properties
  Accessible surface: 463.889  Positive charged surface: 289.842  Negative charged surface: 174.048  Volume: 236.125
  Hydrophobic surface: 319.131  Hydrophilic surface: 144.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00292031
ASINEX-ZINC03888191