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LOPAC-ZINC03875246

 MMsINC code: MMs02126062
Type: Tautomer
Formula: C18H16N6S2
SMILES:   S(C(=N)C(C(C(Sc1ccccc1N)=N)C#N)C#N)c1ccccc1N
InChI:   InChI=1/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8,11-12,23-24H,21-22H2/b23-17-,24-18+/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.5 g/mol  logS: -6.10762  SlogP: 3.96951  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0718587  Sterimol/B1: 2.69362  Sterimol/B2: 3.6941  Sterimol/B3: 4.10576
  Sterimol/B4: 9.60143  Sterimol/L: 14.2838 
 
 Surface and Volume Properties
  Accessible surface: 606.682  Positive charged surface: 302.378  Negative charged surface: 304.304  Volume: 347
  Hydrophobic surface: 315.736  Hydrophilic surface: 290.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02126061
LOPAC-ZINC03875246