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ENAMINE-ZINC03216957

 MMsINC code: MMs01310697
Type: Neutral
Formula: C13H16N2O3S
SMILES:   s1cccc1C1NC(=O)N(CC)C(C)=C1C(OC)=O
InChI:   InChI=1/C13H16N2O3S/c1-4-15-8(2)10(12(16)18-3)11(14-13(15)17)9-6-5-7-19-9/h5-7,11H,4H2,1-3H3,(H,14,17)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=33.0571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.348 g/mol  logS: -2.54545  SlogP: 2.3768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151139  Sterimol/B1: 2.72125  Sterimol/B2: 4.09344  Sterimol/B3: 4.70495
  Sterimol/B4: 5.45746  Sterimol/L: 12.5736 
 
 Surface and Volume Properties
  Accessible surface: 470.479  Positive charged surface: 309.013  Negative charged surface: 161.466  Volume: 254.625
  Hydrophobic surface: 369.586  Hydrophilic surface: 100.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.