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ASINEX-ZINC00133098

 MMsINC code: MMs00080585
Type: Neutral
Formula: C13H16N2O3S
SMILES:   s1ccc(C)c1C1NC(=O)NC(C)=C1C(OCC)=O
InChI:   InChI=1/C13H16N2O3S/c1-4-18-12(16)9-8(3)14-13(17)15-10(9)11-7(2)5-6-19-11/h5-6,10H,4H2,1-3H3,(H2,14,15,17)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=33.0527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.348 g/mol  logS: -2.81191  SlogP: 2.34302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185358  Sterimol/B1: 2.81308  Sterimol/B2: 3.46477  Sterimol/B3: 4.56335
  Sterimol/B4: 6.372  Sterimol/L: 11.4632 
 
 Surface and Volume Properties
  Accessible surface: 463.5  Positive charged surface: 271.377  Negative charged surface: 192.124  Volume: 253.875
  Hydrophobic surface: 325.917  Hydrophilic surface: 137.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.