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CHEMDIV-ZINC00203666

 MMsINC code: MMs00838990
Type: Neutral
Formula: C18H14N3S+
SMILES:   s1cccc1C1n2c([nH+]c3c2cccc3)-c2c(N1)cccc2
InChI:   InChI=1/C18H13N3S/c1-2-7-13-12(6-1)17-20-14-8-3-4-9-15(14)21(17)18(19-13)16-10-5-11-22-16/h1-11,18-19H/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.397 g/mol  logS: -5.76046  SlogP: 4.2518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123347  Sterimol/B1: 3.86484  Sterimol/B2: 3.95363  Sterimol/B3: 4.40687
  Sterimol/B4: 7.41714  Sterimol/L: 13.587 
 
 Surface and Volume Properties
  Accessible surface: 518.314  Positive charged surface: 288.803  Negative charged surface: 229.511  Volume: 287.125
  Hydrophobic surface: 458.925  Hydrophilic surface: 59.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs00838991
CHEMDIV-ZINC00203666