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ENAMINE-ZINC05070005

 MMsINC code: MMs01582297
Type: Tautomer
Formula: C21H14N4S
SMILES:   s1c2c(nc1/C(=C\c1ccncc1)/c1[nH]c3c(n1)cccc3)cccc2
InChI:   InChI=1/C21H14N4S/c1-2-6-17-16(5-1)23-20(24-17)15(13-14-9-11-22-12-10-14)21-25-18-7-3-4-8-19(18)26-21/h1-13H,(H,23,24)/b15-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.437 g/mol  logS: -4.91996  SlogP: 4.97379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542189  Sterimol/B1: 2.83604  Sterimol/B2: 3.01347  Sterimol/B3: 4.24763
  Sterimol/B4: 9.462  Sterimol/L: 15.6135 
 
 Surface and Volume Properties
  Accessible surface: 592.671  Positive charged surface: 345.075  Negative charged surface: 247.597  Volume: 330.25
  Hydrophobic surface: 526.744  Hydrophilic surface: 65.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Parent related molecule:


MMs01582296
ENAMINE-ZINC05070005