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PUBCHEM-ZINC00420702

 MMsINC code: MMs02680667
Type: Neutral
Formula: C15H14N4OS2
SMILES:   s1ccnc1NC(=O)CSc1ncc(n1C)-c1ccccc1
InChI:   InChI=1/C15H14N4OS2/c1-19-12(11-5-3-2-4-6-11)9-17-15(19)22-10-13(20)18-14-16-7-8-21-14/h2-9H,10H2,1H3,(H,16,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.436 g/mol  logS: -5.36923  SlogP: 3.6336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00543026  Sterimol/B1: 1.98439  Sterimol/B2: 2.12852  Sterimol/B3: 2.72121
  Sterimol/B4: 6.07903  Sterimol/L: 20.0477 
 
 Surface and Volume Properties
  Accessible surface: 563.598  Positive charged surface: 347.651  Negative charged surface: 215.947  Volume: 297.625
  Hydrophobic surface: 436.653  Hydrophilic surface: 126.945
 
 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.