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IFLAB-ZINC04359827

 MMsINC code: MMs02047613
Type: Neutral
Formula: C14H13N3OS3
SMILES:   s1c(C(=O)C)c(nc1Nc1sc2cc(SC)ccc2n1)C
InChI:   InChI=1/C14H13N3OS3/c1-7-12(8(2)18)21-13(15-7)17-14-16-10-5-4-9(19-3)6-11(10)20-14/h4-6H,1-3H3,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.476 g/mol  logS: -5.5634  SlogP: 4.72932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00685232  Sterimol/B1: 1.969  Sterimol/B2: 2.37479  Sterimol/B3: 2.51205
  Sterimol/B4: 7.52036  Sterimol/L: 18.1902 
 
 Surface and Volume Properties
  Accessible surface: 551.481  Positive charged surface: 275.81  Negative charged surface: 275.672  Volume: 290.125
  Hydrophobic surface: 415.609  Hydrophilic surface: 135.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.