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PUBCHEM-ZINC04464476

 MMsINC code: MMs03122832
Type: Neutral
Formula: C12H15NO5S
SMILES:   S(=O)(=O)(NCCO)c1cc(ccc1C)\C=C/C(O)=O
InChI:   InChI=1/C12H15NO5S/c1-9-2-3-10(4-5-12(15)16)8-11(9)19(17,18)13-6-7-14/h2-5,8,13-14H,6-7H2,1H3,(H,15,16)/b5-4-

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Potential Energy
Epot(MMFF94)=48.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.32 g/mol  logS: -1.65601  SlogP: 0.36342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967443  Sterimol/B1: 2.45869  Sterimol/B2: 3.21838  Sterimol/B3: 4.30279
  Sterimol/B4: 6.65547  Sterimol/L: 14.7456 
 
 Surface and Volume Properties
  Accessible surface: 483.007  Positive charged surface: 291.872  Negative charged surface: 191.135  Volume: 247.5
  Hydrophobic surface: 284.309  Hydrophilic surface: 198.698
 
 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: no related molecules available.