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IFLAB-ZINC01400653

 MMsINC code: MMs01984338
Type: Neutral
Formula: C14H13N2S+
SMILES:   S(Cc1[nH+]c2c([nH]1)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)/p+1

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Potential Energy
Epot(MMFF94)=42.4357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.338 g/mol  logS: -4.40131  SlogP: 3.5407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221082  Sterimol/B1: 2.48256  Sterimol/B2: 3.55024  Sterimol/B3: 3.89821
  Sterimol/B4: 3.91299  Sterimol/L: 16.1585 
 
 Surface and Volume Properties
  Accessible surface: 482.282  Positive charged surface: 284.141  Negative charged surface: 198.14  Volume: 239.25
  Hydrophobic surface: 372.713  Hydrophilic surface: 109.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs01984339
IFLAB-ZINC01400653