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ASINEX-ZINC02480166

 MMsINC code: MMs00272730
Type: Tautomer
Formula: C15H12N4S
SMILES:   S(Cc1[nH]c2c(n1)cccc2)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C15H12N4S/c1-2-6-11-10(5-1)16-14(17-11)9-20-15-18-12-7-3-4-8-13(12)19-15/h1-8H,9H2,(H,16,17)(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.355 g/mol  logS: -5.44714  SlogP: 3.9979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409159  Sterimol/B1: 3.28382  Sterimol/B2: 3.81682  Sterimol/B3: 4.06433
  Sterimol/B4: 4.60933  Sterimol/L: 17.9091 
 
 Surface and Volume Properties
  Accessible surface: 523.181  Positive charged surface: 291.796  Negative charged surface: 231.386  Volume: 259.625
  Hydrophobic surface: 382.9  Hydrophilic surface: 140.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1
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Parent related molecule:


MMs00272729
ASINEX-ZINC02480166