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ENAMINE-ZINC03289808

 MMsINC code: MMs01352683
Type: Neutral
Formula: C15H17NO2S
SMILES:   s1c2c(nc1COC(=O)CC1CCCC1)cccc2
InChI:   InChI=1/C15H17NO2S/c17-15(9-11-5-1-2-6-11)18-10-14-16-12-7-3-4-8-13(12)19-14/h3-4,7-8,11H,1-2,5-6,9-10H2

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Potential Energy
Epot(MMFF94)=42.4068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.372 g/mol  logS: -4.45151  SlogP: 4.1862  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0471533  Sterimol/B1: 2.57778  Sterimol/B2: 3.39299  Sterimol/B3: 3.77842
  Sterimol/B4: 4.90414  Sterimol/L: 17.4295 
 
 Surface and Volume Properties
  Accessible surface: 534.205  Positive charged surface: 338.132  Negative charged surface: 196.073  Volume: 263.5
  Hydrophobic surface: 473.346  Hydrophilic surface: 60.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.