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PUBCHEM-ZINC02047341

 MMsINC code: MMs02865348
Type: Neutral
Formula: C13H17NO6S
SMILES:   S(=O)(=O)(NC(C(CC)C(O)=O)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C13H17NO6S/c1-3-10(12(15)16)11(13(17)18)14-21(19,20)9-6-4-8(2)5-7-9/h4-7,10-11,14H,3H2,1-2H3,(H,15,16)(H,17,18)/t10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=18.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.346 g/mol  logS: -2.28737  SlogP: 0.83732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132209  Sterimol/B1: 2.97679  Sterimol/B2: 4.3434  Sterimol/B3: 4.61227
  Sterimol/B4: 4.61563  Sterimol/L: 14.9117 
 
 Surface and Volume Properties
  Accessible surface: 500.297  Positive charged surface: 286.589  Negative charged surface: 213.709  Volume: 270.125
  Hydrophobic surface: 284.743  Hydrophilic surface: 215.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02865349
PUBCHEM-ZINC02047341