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IFLAB-ZINC01400653

 MMsINC code: MMs01984339
Type: Tautomer
Formula: C14H12N2S
SMILES:   S(Cc1[nH]c2c(n1)cccc2)c1ccccc1
InChI:   InChI=1/C14H12N2S/c1-2-6-11(7-3-1)17-10-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=43.8002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.33 g/mol  logS: -4.4257  SlogP: 4.1216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572638  Sterimol/B1: 3.07952  Sterimol/B2: 3.21521  Sterimol/B3: 3.63548
  Sterimol/B4: 3.64094  Sterimol/L: 16.1122 
 
 Surface and Volume Properties
  Accessible surface: 475.615  Positive charged surface: 252.633  Negative charged surface: 222.983  Volume: 233.375
  Hydrophobic surface: 393.497  Hydrophilic surface: 82.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01984338
IFLAB-ZINC01400653