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CHEMDIV-ZINC00713341

 MMsINC code: MMs00857858
Type: Neutral
Formula: C14H14N2O2S
SMILES:   S=C1N\C(=C/c2ccc(OC)cc2)\C(=O)N1CC=C
InChI:   InChI=1/C14H14N2O2S/c1-3-8-16-13(17)12(15-14(16)19)9-10-4-6-11(18-2)7-5-10/h3-7,9H,1,8H2,2H3,(H,15,19)/b12-9-

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Potential Energy
Epot(MMFF94)=64.8807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.344 g/mol  logS: -4.15533  SlogP: 1.9388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341707  Sterimol/B1: 3.08995  Sterimol/B2: 3.36482  Sterimol/B3: 4.4078
  Sterimol/B4: 4.5193  Sterimol/L: 16.8653 
 
 Surface and Volume Properties
  Accessible surface: 507.067  Positive charged surface: 292.485  Negative charged surface: 214.582  Volume: 260.375
  Hydrophobic surface: 325.878  Hydrophilic surface: 181.189
 
 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.