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ASINEX-ZINC00133153

 MMsINC code: MMs00080609
Type: Neutral
Formula: C14H18N2O3S
SMILES:   s1ccc(C)c1C1NC(=O)NC(C)=C1C(OC(C)C)=O
InChI:   InChI=1/C14H18N2O3S/c1-7(2)19-13(17)10-9(4)15-14(18)16-11(10)12-8(3)5-6-20-12/h5-7,11H,1-4H3,(H2,15,16,18)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=14.4515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.375 g/mol  logS: -3.13912  SlogP: 2.73152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23411  Sterimol/B1: 2.21074  Sterimol/B2: 2.87628  Sterimol/B3: 6.08204
  Sterimol/B4: 8.16751  Sterimol/L: 12.6177 
 
 Surface and Volume Properties
  Accessible surface: 484.322  Positive charged surface: 277.136  Negative charged surface: 207.186  Volume: 274.75
  Hydrophobic surface: 332.441  Hydrophilic surface: 151.881
 
 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.