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CHEMBRIDGE-ZINC02427858

MMsINC code: MMs00708957

Type: Neutral
Formula: C21H17N4S2+
SMILES:   s1cc(c2c1ncnc2SCc1[nH+]c2c([nH]1)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)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=52.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.527 g/mol  logS: -8.78066  SlogP: 5.52082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101543  Sterimol/B1: 2.24521  Sterimol/B2: 4.00753  Sterimol/B3: 4.01998
  Sterimol/B4: 11.7154  Sterimol/L: 16.362 
 
 Surface and Volume Properties
  Accessible surface: 656.758  Positive charged surface: 401.209  Negative charged surface: 251.247  Volume: 361.375
  Hydrophobic surface: 502.523  Hydrophilic surface: 154.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs00708958
CHEMBRIDGE-ZINC02427858