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IBS-ZINC00544257

 MMsINC code: MMs01751894
Type: Neutral
Formula: C13H9N5OS2
SMILES:   s1c2c(nc1SCC=1Nc3n(ncn3)C(=O)C=1)cccc2
InChI:   InChI=1/C13H9N5OS2/c19-11-5-8(16-12-14-7-15-18(11)12)6-20-13-17-9-3-1-2-4-10(9)21-13/h1-5,7H,6H2,(H,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.381 g/mol  logS: -5.4857  SlogP: 2.6297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341111  Sterimol/B1: 2.81629  Sterimol/B2: 2.90407  Sterimol/B3: 3.48879
  Sterimol/B4: 4.4822  Sterimol/L: 17.6356 
 
 Surface and Volume Properties
  Accessible surface: 519.238  Positive charged surface: 262.256  Negative charged surface: 256.982  Volume: 262.625
  Hydrophobic surface: 279.889  Hydrophilic surface: 239.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.