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BACHEM-ZINC01702611

 MMsINC code: MMs00482531
Type: Neutral
Formula: C7H9NO3S
SMILES:   s1cccc1C(O)C(N)C(O)=O
InChI:   InChI=1/C7H9NO3S/c8-5(7(10)11)6(9)4-2-1-3-12-4/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=44.6445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.219 g/mol  logS: -0.64977  SlogP: 0.2889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990426  Sterimol/B1: 2.7992  Sterimol/B2: 3.12512  Sterimol/B3: 3.21099
  Sterimol/B4: 4.1471  Sterimol/L: 11.4469 
 
 Surface and Volume Properties
  Accessible surface: 353.968  Positive charged surface: 180.825  Negative charged surface: 173.143  Volume: 159.75
  Hydrophobic surface: 180.495  Hydrophilic surface: 173.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00482532
BACHEM-ZINC01702611