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PUBCHEM-ZINC02045295

 MMsINC code: MMs02864641
Type: Neutral
Formula: C11H13NO6S
SMILES:   S(=O)(=O)(NC(CC(O)=O)C(O)=O)Cc1ccccc1
InChI:   InChI=1/C11H13NO6S/c13-10(14)6-9(11(15)16)12-19(17,18)7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=21.8226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.292 g/mol  logS: -1.0405  SlogP: 0.3003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102096  Sterimol/B1: 2.82726  Sterimol/B2: 4.26039  Sterimol/B3: 4.58379
  Sterimol/B4: 5.31766  Sterimol/L: 13.1574 
 
 Surface and Volume Properties
  Accessible surface: 471.008  Positive charged surface: 257.496  Negative charged surface: 213.512  Volume: 236.875
  Hydrophobic surface: 240.968  Hydrophilic surface: 230.04
 
 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


MMs02864642
PUBCHEM-ZINC02045295