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CHEMBLOCK-ZINC04481439

 MMsINC code: MMs00553287
Type: Neutral
Formula: C18H16N2O2S
SMILES:   S\1\C(=C/c2ccc(OC)cc2)\C(=O)N/C/1=N\c1cc(ccc1)C
InChI:   InChI=1/C18H16N2O2S/c1-12-4-3-5-14(10-12)19-18-20-17(21)16(23-18)11-13-6-8-15(22-2)9-7-13/h3-11H,1-2H3,(H,19,20,21)/b16-11+

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Potential Energy
Epot(MMFF94)=73.1729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.404 g/mol  logS: -5.53359  SlogP: 3.89522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458802  Sterimol/B1: 2.23053  Sterimol/B2: 3.82392  Sterimol/B3: 5.13999
  Sterimol/B4: 6.27406  Sterimol/L: 17.4003 
 
 Surface and Volume Properties
  Accessible surface: 576.023  Positive charged surface: 336.629  Negative charged surface: 239.395  Volume: 304.5
  Hydrophobic surface: 459.509  Hydrophilic surface: 116.514
 
 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.