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CHEMBRIDGE-ZINC02427858

 MMsINC code: MMs00708958
Type: Tautomer
Formula: C21H16N4S2
SMILES:   s1cc(c2c1ncnc2SCc1[nH]c2c(n1)cccc2)-c1ccc(cc1)C
InChI:   InChI=1/C21H16N4S2/c1-13-6-8-14(9-7-13)15-10-26-20-19(15)21(23-12-22-20)27-11-18-24-16-4-2-3-5-17(16)25-18/h2-10,12H,11H2,1H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.519 g/mol  logS: -8.80505  SlogP: 6.10172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798465  Sterimol/B1: 2.26258  Sterimol/B2: 3.54911  Sterimol/B3: 4.35454
  Sterimol/B4: 10.7466  Sterimol/L: 16.6636 
 
 Surface and Volume Properties
  Accessible surface: 624.277  Positive charged surface: 353.214  Negative charged surface: 266.909  Volume: 355.5
  Hydrophobic surface: 500.152  Hydrophilic surface: 124.125
 
 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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00708957
CHEMBRIDGE-ZINC02427858