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PUBCHEM-ZINC03677175

 MMsINC code: MMs03039261
Type: Neutral
Formula: C7H9NO2S
SMILES:   s1ccc(C)c1C(N)C(O)=O
InChI:   InChI=1/C7H9NO2S/c1-4-2-3-11-6(4)5(8)7(9)10/h2-3,5H,8H2,1H3,(H,9,10)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=40.2693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.22 g/mol  logS: -1.01278  SlogP: 1.23642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25206  Sterimol/B1: 2.06862  Sterimol/B2: 2.93822  Sterimol/B3: 4.12492
  Sterimol/B4: 6.0585  Sterimol/L: 9.43922 
 
 Surface and Volume Properties
  Accessible surface: 341.145  Positive charged surface: 178.526  Negative charged surface: 162.618  Volume: 153.375
  Hydrophobic surface: 202.032  Hydrophilic surface: 139.113
 
 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


MMs03039262
PUBCHEM-ZINC03677175