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PEAKDALE-ZINC01503326

 MMsINC code: MMs02613158
Type: Neutral
Formula: C14H14N2O2S
SMILES:   S(c1cc(ccc1)C(OC)=O)c1nc(cc(n1)C)C
InChI:   InChI=1/C14H14N2O2S/c1-9-7-10(2)16-14(15-9)19-12-6-4-5-11(8-12)13(17)18-3/h4-8H,1-3H3

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Potential Energy
Epot(MMFF94)=43.3379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.344 g/mol  logS: -4.74325  SlogP: 3.03124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131443  Sterimol/B1: 2.39156  Sterimol/B2: 2.79975  Sterimol/B3: 5.8843
  Sterimol/B4: 6.27694  Sterimol/L: 15.4778 
 
 Surface and Volume Properties
  Accessible surface: 523.539  Positive charged surface: 330.213  Negative charged surface: 193.326  Volume: 260.375
  Hydrophobic surface: 423.743  Hydrophilic surface: 99.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.