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CHEMBRIDGE-ZINC02842050

 MMsINC code: MMs00724786
Type: Neutral
Formula: C14H14N6OS2
SMILES:   s1ccnc1NC(=O)CSc1nnc(n1C)-c1ccc(N)cc1
InChI:   InChI=1/C14H14N6OS2/c1-20-12(9-2-4-10(15)5-3-9)18-19-14(20)23-8-11(21)17-13-16-6-7-22-13/h2-7H,8,15H2,1H3,(H,16,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.439 g/mol  logS: -5.37487  SlogP: 2.6108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00443814  Sterimol/B1: 1.99618  Sterimol/B2: 2.12275  Sterimol/B3: 2.7456
  Sterimol/B4: 5.9614  Sterimol/L: 20.802 
 
 Surface and Volume Properties
  Accessible surface: 578.117  Positive charged surface: 354.249  Negative charged surface: 223.868  Volume: 302
  Hydrophobic surface: 368.32  Hydrophilic surface: 209.797
 
 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.