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CHEMDIV-ZINC06895917

 MMsINC code: MMs01058115
Type: Neutral
Formula: C12H17NO2S
SMILES:   s1c(ccc1C(O)=O)CNC1CCCCC1
InChI:   InChI=1/C12H17NO2S/c14-12(15)11-7-6-10(16-11)8-13-9-4-2-1-3-5-9/h6-7,9,13H,1-5,8H2,(H,14,15)

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Potential Energy
Epot(MMFF94)=12.4958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.339 g/mol  logS: -2.52551  SlogP: 3.135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485793  Sterimol/B1: 2.38989  Sterimol/B2: 2.91755  Sterimol/B3: 3.47854
  Sterimol/B4: 5.1625  Sterimol/L: 15.4027 
 
 Surface and Volume Properties
  Accessible surface: 471.073  Positive charged surface: 300.492  Negative charged surface: 170.581  Volume: 229.125
  Hydrophobic surface: 350.525  Hydrophilic surface: 120.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.