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NCID-ZINC00400431

 MMsINC code: MMs02216327
Type: Neutral
Formula: C17H14N2OS
SMILES:   S=C(Nc1c2c(ccc1)c(O)ccc2)Nc1ccccc1
InChI:   InChI=1/C17H14N2OS/c20-16-11-5-8-13-14(16)9-4-10-15(13)19-17(21)18-12-6-2-1-3-7-12/h1-11,20H,(H2,18,19,21)

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Potential Energy
Epot(MMFF94)=135.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.378 g/mol  logS: -5.98462  SlogP: 4.3543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622582  Sterimol/B1: 3.33279  Sterimol/B2: 4.41458  Sterimol/B3: 4.80488
  Sterimol/B4: 5.0317  Sterimol/L: 16.0934 
 
 Surface and Volume Properties
  Accessible surface: 517.481  Positive charged surface: 273.17  Negative charged surface: 233.24  Volume: 277.125
  Hydrophobic surface: 397.616  Hydrophilic surface: 119.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.