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IFLAB-ZINC04275342

 MMsINC code: MMs02034127
Type: Neutral
Formula: C14H16N2O3S
SMILES:   s1c2cc(ccc2nc1NC(=O)CCC)C(OCC)=O
InChI:   InChI=1/C14H16N2O3S/c1-3-5-12(17)16-14-15-10-7-6-9(8-11(10)20-14)13(18)19-4-2/h6-8H,3-5H2,1-2H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=39.0733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.359 g/mol  logS: -4.30711  SlogP: 3.2116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00805694  Sterimol/B1: 2.3756  Sterimol/B2: 2.37576  Sterimol/B3: 2.60861
  Sterimol/B4: 5.59388  Sterimol/L: 19.592 
 
 Surface and Volume Properties
  Accessible surface: 556.815  Positive charged surface: 356.378  Negative charged surface: 200.437  Volume: 270.25
  Hydrophobic surface: 395.95  Hydrophilic surface: 160.865
 
 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.