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ASINEX-ZINC00861804

 MMsINC code: MMs00197519
Type: Neutral
Formula: C17H12N4O2S2
SMILES:   s1c2c(nc1SCC(=O)N\N=C\1/c3c(NC/1=O)cccc3)cccc2
InChI:   InChI=1/C17H12N4O2S2/c22-14(9-24-17-19-12-7-3-4-8-13(12)25-17)20-21-15-10-5-1-2-6-11(10)18-16(15)23/h1-8H,9H2,(H,20,22)(H,18,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.441 g/mol  logS: -6.52257  SlogP: 2.861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00130438  Sterimol/B1: 2.37322  Sterimol/B2: 2.37689  Sterimol/B3: 2.69601
  Sterimol/B4: 5.70699  Sterimol/L: 21.3442 
 
 Surface and Volume Properties
  Accessible surface: 615.729  Positive charged surface: 308.376  Negative charged surface: 307.353  Volume: 317.125
  Hydrophobic surface: 400.189  Hydrophilic surface: 215.54
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.