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NCID-ZINC01609999

 MMsINC code: MMs02260925
Type: Neutral
Formula: C13H15NO2S
SMILES:   s1c2c(nc1C(=O)CCCCCO)cccc2
InChI:   InChI=1/C13H15NO2S/c15-9-5-1-2-7-11(16)13-14-10-6-3-4-8-12(10)17-13/h3-4,6,8,15H,1-2,5,7,9H2

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Potential Energy
Epot(MMFF94)=42.9246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.334 g/mol  logS: -2.49141  SlogP: 3.0317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119839  Sterimol/B1: 2.37494  Sterimol/B2: 2.37608  Sterimol/B3: 3.39202
  Sterimol/B4: 4.57332  Sterimol/L: 17.9309 
 
 Surface and Volume Properties
  Accessible surface: 497.745  Positive charged surface: 313.752  Negative charged surface: 183.993  Volume: 240.75
  Hydrophobic surface: 375.385  Hydrophilic surface: 122.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.