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NCID-ZINC01592150

 MMsINC code: MMs02246723
Type: Neutral
Formula: C8H9NO4S
SMILES:   S(O)(=O)(=O)CC(=O)Nc1ccccc1
InChI:   InChI=1/C8H9NO4S/c10-8(6-14(11,12)13)9-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)(H,11,12,13)

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Potential Energy
Epot(MMFF94)=19.6972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.229 g/mol  logS: -1.60752  SlogP: -0.0528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333804  Sterimol/B1: 2.98544  Sterimol/B2: 3.388  Sterimol/B3: 3.39512
  Sterimol/B4: 4.41691  Sterimol/L: 13.4111 
 
 Surface and Volume Properties
  Accessible surface: 393.258  Positive charged surface: 202.87  Negative charged surface: 190.388  Volume: 175.125
  Hydrophobic surface: 229.668  Hydrophilic surface: 163.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02246724
NCID-ZINC01592150