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ENAMINE-ZINC03380713

 MMsINC code: MMs01406719
Type: Neutral
Formula: C16H20N2O3S
SMILES:   s1c2c(nc1CCCC(OCC(=O)NC(C)C)=O)cccc2
InChI:   InChI=1/C16H20N2O3S/c1-11(2)17-14(19)10-21-16(20)9-5-8-15-18-12-6-3-4-7-13(12)22-15/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=39.8926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.413 g/mol  logS: -3.25569  SlogP: 2.68677  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0341168  Sterimol/B1: 2.78164  Sterimol/B2: 3.39626  Sterimol/B3: 3.83688
  Sterimol/B4: 5.26119  Sterimol/L: 21.1321 
 
 Surface and Volume Properties
  Accessible surface: 624.244  Positive charged surface: 398.461  Negative charged surface: 225.783  Volume: 304.25
  Hydrophobic surface: 475.374  Hydrophilic surface: 148.87
 
 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.