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PUBCHEM-ZINC02030301

 MMsINC code: MMs02858850
Type: Ionized
Formula: C9H10NO3S-
SMILES:   s1cccc1CC(NC(=O)C)C(=O)[O-]
InChI:   InChI=1/C9H11NO3S/c1-6(11)10-8(9(12)13)5-7-3-2-4-14-7/h2-4,8H,5H2,1H3,(H,10,11)(H,12,13)/p-1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=23.1851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.249 g/mol  logS: -1.6628  SlogP: -0.45483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16661  Sterimol/B1: 2.39657  Sterimol/B2: 3.1314  Sterimol/B3: 3.89896
  Sterimol/B4: 7.72077  Sterimol/L: 10.3885 
 
 Surface and Volume Properties
  Accessible surface: 395.849  Positive charged surface: 197.713  Negative charged surface: 198.136  Volume: 187.5
  Hydrophobic surface: 276.879  Hydrophilic surface: 118.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02858849
PUBCHEM-ZINC02030301