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NCID-ZINC02028449

 MMsINC code: MMs02378351
Type: Neutral
Formula: C20H14N2S2
SMILES:   S/1c2c(S\C(=N/c3ccccc3)\C\1=N\c1ccccc1)cccc2
InChI:   InChI=1/C20H14N2S2/c1-3-9-15(10-4-1)21-19-20(22-16-11-5-2-6-12-16)24-18-14-8-7-13-17(18)23-19/h1-14H/b21-19-,22-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.478 g/mol  logS: -6.99698  SlogP: 6.3448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160516  Sterimol/B1: 2.50882  Sterimol/B2: 3.92912  Sterimol/B3: 4.24616
  Sterimol/B4: 9.38789  Sterimol/L: 14.5053 
 
 Surface and Volume Properties
  Accessible surface: 568.889  Positive charged surface: 279.86  Negative charged surface: 289.029  Volume: 323.75
  Hydrophobic surface: 494.795  Hydrophilic surface: 74.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02378352
NCID-ZINC02028449