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PUBCHEM-ZINC05363399

 MMsINC code: MMs03249243
Type: Neutral
Formula: C11H13NO6S
SMILES:   S(=O)(=O)(NC(CC(O)=O)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C11H13NO6S/c1-7-2-4-8(5-3-7)19(17,18)12-9(11(15)16)6-10(13)14/h2-5,9,12H,6H2,1H3,(H,13,14)(H,15,16)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=12.1487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.292 g/mol  logS: -1.57038  SlogP: 0.20122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103147  Sterimol/B1: 3.37491  Sterimol/B2: 3.41747  Sterimol/B3: 4.01446
  Sterimol/B4: 5.53613  Sterimol/L: 14.5433 
 
 Surface and Volume Properties
  Accessible surface: 463.384  Positive charged surface: 257.124  Negative charged surface: 206.26  Volume: 236.5
  Hydrophobic surface: 236.477  Hydrophilic surface: 226.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs03249244
PUBCHEM-ZINC05363399