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ENAMINE-ZINC06566955

 MMsINC code: MMs01675922
Type: Neutral
Formula: C20H15N4S+
SMILES:   s1cccc1-c1n[nH]c(c1-c1ccccc1)-c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C20H14N4S/c1-2-7-13(8-3-1)17-18(16-11-6-12-25-16)23-24-19(17)20-21-14-9-4-5-10-15(14)22-20/h1-12H,(H,21,22)(H,23,24)/p+1

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Potential Energy
Epot(MMFF94)=46.7932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.434 g/mol  logS: -7.3148  SlogP: 4.7676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572034  Sterimol/B1: 2.56212  Sterimol/B2: 3.51577  Sterimol/B3: 3.64734
  Sterimol/B4: 8.51642  Sterimol/L: 16.7495 
 
 Surface and Volume Properties
  Accessible surface: 571.707  Positive charged surface: 324.702  Negative charged surface: 247.004  Volume: 324.75
  Hydrophobic surface: 476.348  Hydrophilic surface: 95.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules


MMs01675923
ENAMINE-ZINC06566955