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BACHEM-ZINC00381813

 MMsINC code: MMs00482095
Type: Neutral
Formula: C9H11NO4S
SMILES:   S(=O)(=O)(N(CC(O)=O)C)c1ccccc1
InChI:   InChI=1/C9H11NO4S/c1-10(7-9(11)12)15(13,14)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=27.1976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.256 g/mol  logS: -1.29428  SlogP: 0.3917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972074  Sterimol/B1: 2.23062  Sterimol/B2: 2.57196  Sterimol/B3: 4.31998
  Sterimol/B4: 5.99288  Sterimol/L: 12.7069 
 
 Surface and Volume Properties
  Accessible surface: 405.447  Positive charged surface: 228.669  Negative charged surface: 176.778  Volume: 196.25
  Hydrophobic surface: 258.759  Hydrophilic surface: 146.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00482096
BACHEM-ZINC00381813