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PUBCHEM-ZINC02016198

 MMsINC code: MMs02852307
Type: Neutral
Formula: C12H15NO4S
SMILES:   S(=O)(=O)(N)c1ccccc1\C=C\C(OCCC)=O
InChI:   InChI=1/C12H15NO4S/c1-2-9-17-12(14)8-7-10-5-3-4-6-11(10)18(13,15)16/h3-8H,2,9H2,1H3,(H2,13,15,16)/b8-7+

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Potential Energy
Epot(MMFF94)=21.3729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.321 g/mol  logS: -3.02802  SlogP: 1.3004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244337  Sterimol/B1: 3.04798  Sterimol/B2: 3.3406  Sterimol/B3: 4.74791
  Sterimol/B4: 5.0923  Sterimol/L: 15.8032 
 
 Surface and Volume Properties
  Accessible surface: 500.44  Positive charged surface: 283.438  Negative charged surface: 217.002  Volume: 240.625
  Hydrophobic surface: 314.574  Hydrophilic surface: 185.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02852308
PUBCHEM-ZINC02016198