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CHEMBLOCK-ZINC01423243

 MMsINC code: MMs00519547
Type: Neutral
Formula: C13H16N2O3S
SMILES:   s1c(ccc1C)C1NC(=O)NC(C)=C1C(OCC)=O
InChI:   InChI=1/C13H16N2O3S/c1-4-18-12(16)10-8(3)14-13(17)15-11(10)9-6-5-7(2)19-9/h5-6,11H,4H2,1-3H3,(H2,14,15,17)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=18.9446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.348 g/mol  logS: -2.96483  SlogP: 2.34302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192669  Sterimol/B1: 2.43518  Sterimol/B2: 3.12471  Sterimol/B3: 4.21781
  Sterimol/B4: 8.31618  Sterimol/L: 11.5012 
 
 Surface and Volume Properties
  Accessible surface: 481.693  Positive charged surface: 298.636  Negative charged surface: 183.057  Volume: 253.75
  Hydrophobic surface: 344.584  Hydrophilic surface: 137.109
 
 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.