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PEAKDALE-ZINC01503324

 MMsINC code: MMs02613157
Type: Neutral
Formula: C14H14N2O2S
SMILES:   S(c1ccccc1C(OC)=O)c1nc(cc(n1)C)C
InChI:   InChI=1/C14H14N2O2S/c1-9-8-10(2)16-14(15-9)19-12-7-5-4-6-11(12)13(17)18-3/h4-8H,1-3H3

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Potential Energy
Epot(MMFF94)=56.5864 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: 0.233842  Sterimol/B1: 2.20361  Sterimol/B2: 3.41325  Sterimol/B3: 6.93547
  Sterimol/B4: 7.31902  Sterimol/L: 13.027 
 
 Surface and Volume Properties
  Accessible surface: 505.631  Positive charged surface: 326.231  Negative charged surface: 179.4  Volume: 257.5
  Hydrophobic surface: 436.405  Hydrophilic surface: 69.226
 
 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.