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PUBCHEM-ZINC06848156

 MMsINC code: MMs03874228
Type: Neutral
Formula: C16H12N2S
SMILES:   s1c(cnc1N)-c1cc-2c(Cc3c-2cccc3)cc1
InChI:   InChI=1/C16H12N2S/c17-16-18-9-15(19-16)12-6-5-11-7-10-3-1-2-4-13(10)14(11)8-12/h1-6,8-9H,7H2,(H2,17,18)

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Potential Energy
Epot(MMFF94)=60.1212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.352 g/mol  logS: -5.86957  SlogP: 3.96347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00380882  Sterimol/B1: 2.37846  Sterimol/B2: 2.37964  Sterimol/B3: 3.4453
  Sterimol/B4: 6.50467  Sterimol/L: 15.6285 
 
 Surface and Volume Properties
  Accessible surface: 479.738  Positive charged surface: 269.075  Negative charged surface: 200.052  Volume: 250.5
  Hydrophobic surface: 382.573  Hydrophilic surface: 97.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.