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IFLAB-ZINC04275325

 MMsINC code: MMs02034110
Type: Neutral
Formula: C14H16N2O3S
SMILES:   s1c2cc(ccc2nc1NC(=O)C(C)(C)C)C(OC)=O
InChI:   InChI=1/C14H16N2O3S/c1-14(2,3)12(18)16-13-15-9-6-5-8(11(17)19-4)7-10(9)20-13/h5-7H,1-4H3,(H,15,16,18)

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Potential Energy
Epot(MMFF94)=54.6283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.359 g/mol  logS: -3.86822  SlogP: 3.0675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027526  Sterimol/B1: 2.33344  Sterimol/B2: 3.62347  Sterimol/B3: 3.62484
  Sterimol/B4: 5.84171  Sterimol/L: 17.372 
 
 Surface and Volume Properties
  Accessible surface: 537.746  Positive charged surface: 335.772  Negative charged surface: 201.974  Volume: 269.75
  Hydrophobic surface: 385.46  Hydrophilic surface: 152.286
 
 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.