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ENAMINE-ZINC06053819

 MMsINC code: MMs01652322
Type: Neutral
Formula: C15H16N2O3S
SMILES:   s1c2c(nc1CCCC(=O)NC1CCOC1=O)cccc2
InChI:   InChI=1/C15H16N2O3S/c18-13(16-11-8-9-20-15(11)19)6-3-7-14-17-10-4-1-2-5-12(10)21-14/h1-2,4-5,11H,3,6-9H2,(H,16,18)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=51.2395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.37 g/mol  logS: -2.95188  SlogP: 2.05067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468499  Sterimol/B1: 2.18224  Sterimol/B2: 3.28972  Sterimol/B3: 4.61044
  Sterimol/B4: 5.08362  Sterimol/L: 18.39 
 
 Surface and Volume Properties
  Accessible surface: 559.323  Positive charged surface: 347.033  Negative charged surface: 212.291  Volume: 276.875
  Hydrophobic surface: 432.406  Hydrophilic surface: 126.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.