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CHEMDIV-ZINC00266418

 MMsINC code: MMs00848312
Type: Neutral
Formula: C14H12N2S
SMILES:   s1c2c(nc1-c1ccc(N)cc1)cc(cc2)C
InChI:   InChI=1/C14H12N2S/c1-9-2-7-13-12(8-9)16-14(17-13)10-3-5-11(15)6-4-10/h2-8H,15H2,1H3

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Potential Energy
Epot(MMFF94)=56.2914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.33 g/mol  logS: -4.95045  SlogP: 3.85392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00335065  Sterimol/B1: 2.18782  Sterimol/B2: 2.51227  Sterimol/B3: 2.61805
  Sterimol/B4: 5.62937  Sterimol/L: 15.6219 
 
 Surface and Volume Properties
  Accessible surface: 464.916  Positive charged surface: 263.878  Negative charged surface: 201.039  Volume: 234
  Hydrophobic surface: 378.569  Hydrophilic surface: 86.347
 
 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.