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IFLAB-ZINC04275338

 MMsINC code: MMs02034123
Type: Neutral
Formula: C13H14N2O3S
SMILES:   s1c2cc(ccc2nc1NC(=O)CC)C(OCC)=O
InChI:   InChI=1/C13H14N2O3S/c1-3-11(16)15-13-14-9-6-5-8(7-10(9)19-13)12(17)18-4-2/h5-7H,3-4H2,1-2H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=39.1284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.332 g/mol  logS: -3.79189  SlogP: 2.8215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00820363  Sterimol/B1: 2.25772  Sterimol/B2: 2.37529  Sterimol/B3: 2.37611
  Sterimol/B4: 5.90109  Sterimol/L: 18.6678 
 
 Surface and Volume Properties
  Accessible surface: 527.96  Positive charged surface: 330.173  Negative charged surface: 197.787  Volume: 252.75
  Hydrophobic surface: 367.346  Hydrophilic surface: 160.614
 
 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.