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IFLAB-ZINC04275339

 MMsINC code: MMs02034124
Type: Neutral
Formula: C14H16N2O3S
SMILES:   s1c2cc(ccc2nc1NC(=O)C(C)C)C(OCC)=O
InChI:   InChI=1/C14H16N2O3S/c1-4-19-13(18)9-5-6-10-11(7-9)20-14(15-10)16-12(17)8(2)3/h5-8H,4H2,1-3H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=43.4123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.359 g/mol  logS: -3.99366  SlogP: 3.0675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142167  Sterimol/B1: 2.55395  Sterimol/B2: 2.93594  Sterimol/B3: 3.08352
  Sterimol/B4: 5.55592  Sterimol/L: 18.6475 
 
 Surface and Volume Properties
  Accessible surface: 545.71  Positive charged surface: 338.727  Negative charged surface: 206.983  Volume: 271.375
  Hydrophobic surface: 379.519  Hydrophilic surface: 166.191
 
 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.