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PUBCHEM-ZINC00187614

 MMsINC code: MMs02637688
Type: Neutral
Formula: C8H9NO3S
SMILES:   s1cccc1C(=O)NC(C(O)=O)C
InChI:   InChI=1/C8H9NO3S/c1-5(8(11)12)9-7(10)6-3-2-4-13-6/h2-5H,1H3,(H,9,10)(H,11,12)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=19.8562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.23 g/mol  logS: -1.66073  SlogP: 0.951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588619  Sterimol/B1: 2.34255  Sterimol/B2: 2.39525  Sterimol/B3: 3.58221
  Sterimol/B4: 4.90542  Sterimol/L: 12.6266 
 
 Surface and Volume Properties
  Accessible surface: 384.563  Positive charged surface: 186.901  Negative charged surface: 197.662  Volume: 174.375
  Hydrophobic surface: 233.45  Hydrophilic surface: 151.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02637689
PUBCHEM-ZINC00187614