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CHEMBLOCK-ZINC03671689

 MMsINC code: MMs00540185
Type: Tautomer
Formula: C23H19N3S2
SMILES:   s1c2c(nc1SCc1nc3c(n1CCc1ccccc1)cccc3)cccc2
InChI:   InChI=1/C23H19N3S2/c1-2-8-17(9-3-1)14-15-26-20-12-6-4-10-18(20)24-22(26)16-27-23-25-19-11-5-7-13-21(19)28-23/h1-13H,14-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.558 g/mol  logS: -7.43593  SlogP: 6.71377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459409  Sterimol/B1: 2.52454  Sterimol/B2: 3.65478  Sterimol/B3: 4.18592
  Sterimol/B4: 11.5846  Sterimol/L: 17.9679 
 
 Surface and Volume Properties
  Accessible surface: 667.6  Positive charged surface: 335.568  Negative charged surface: 332.032  Volume: 385.625
  Hydrophobic surface: 582.669  Hydrophilic surface: 84.931
 
 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: 0
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Parent related molecule:


MMs00540184
CHEMBLOCK-ZINC03671689