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CHEMDIV-ZINC06806444

 MMsINC code: MMs01033780
Type: Neutral
Formula: C10H15NO2S
SMILES:   s1c(ccc1C(O)=O)CNC(CC)C
InChI:   InChI=1/C10H15NO2S/c1-3-7(2)11-6-8-4-5-9(14-8)10(12)13/h4-5,7,11H,3,6H2,1-2H3,(H,12,13)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=10.5192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.301 g/mol  logS: -1.91056  SlogP: 2.6008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741502  Sterimol/B1: 2.00532  Sterimol/B2: 2.69581  Sterimol/B3: 3.89862
  Sterimol/B4: 5.7548  Sterimol/L: 13.4746 
 
 Surface and Volume Properties
  Accessible surface: 441.336  Positive charged surface: 263.979  Negative charged surface: 177.357  Volume: 208.625
  Hydrophobic surface: 282.333  Hydrophilic surface: 159.003
 
 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.