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PUBCHEM-ZINC05324794

 MMsINC code: MMs03240026
Type: Neutral
Formula: C14H15ClN4OS2
SMILES:   Clc1nc(SC)nc(SC(N)=N)c1Cc1ccc(OC)cc1
InChI:   InChI=1/C14H15ClN4OS2/c1-20-9-5-3-8(4-6-9)7-10-11(15)18-14(21-2)19-12(10)22-13(16)17/h3-6H,7H2,1-2H3,(H3,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.886 g/mol  logS: -6.67768  SlogP: 3.43684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143614  Sterimol/B1: 2.09357  Sterimol/B2: 5.49388  Sterimol/B3: 5.84134
  Sterimol/B4: 6.36542  Sterimol/L: 15.1017 
 
 Surface and Volume Properties
  Accessible surface: 567.588  Positive charged surface: 341.332  Negative charged surface: 226.256  Volume: 306.5
  Hydrophobic surface: 356.346  Hydrophilic surface: 211.242
 
 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.