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KEYORGANICS-ZINC01395905

MMsINC code: MMs02103030

Type: Neutral
Formula: C16H12N2OS
SMILES:   s1c(cnc1Nc1ccccc1)C(=O)c1ccccc1
InChI:   InChI=1/C16H12N2OS/c19-15(12-7-3-1-4-8-12)14-11-17-16(20-14)18-13-9-5-2-6-10-13/h1-11H,(H,17,18)

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Potential Energy
Epot(MMFF94)=84.0516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.351 g/mol  logS: -4.7023  SlogP: 4.1177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241813  Sterimol/B1: 2.63133  Sterimol/B2: 2.75663  Sterimol/B3: 2.98811
  Sterimol/B4: 5.61808  Sterimol/L: 16.8058 
 
 Surface and Volume Properties
  Accessible surface: 499.881  Positive charged surface: 273.555  Negative charged surface: 226.326  Volume: 262.125
  Hydrophobic surface: 430.837  Hydrophilic surface: 69.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.