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BACHEM-ZINC04141712

 MMsINC code: MMs00484649
Type: Neutral
Formula: C7H9NO2S
SMILES:   s1cccc1CC(N)C(O)=O
InChI:   InChI=1/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=32.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.22 g/mol  logS: -0.91378  SlogP: 0.70247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767505  Sterimol/B1: 2.53553  Sterimol/B2: 2.81904  Sterimol/B3: 3.34541
  Sterimol/B4: 4.31772  Sterimol/L: 11.3656 
 
 Surface and Volume Properties
  Accessible surface: 349.109  Positive charged surface: 186.321  Negative charged surface: 162.788  Volume: 153.25
  Hydrophobic surface: 208.304  Hydrophilic surface: 140.805
 
 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: no related molecules available.