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ASINEX-ZINC04735866

 MMsINC code: MMs00367630
Type: Neutral
Formula: C8H10N6OS2
SMILES:   s1cc(nc1NC(=O)CSc1nnnn1C)C
InChI:   InChI=1/C8H10N6OS2/c1-5-3-16-7(9-5)10-6(15)4-17-8-11-12-13-14(8)2/h3H,4H2,1-2H3,(H,9,10,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.341 g/mol  logS: -2.6338  SlogP: 1.06502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00893479  Sterimol/B1: 2.51211  Sterimol/B2: 2.51263  Sterimol/B3: 3.61415
  Sterimol/B4: 4.27765  Sterimol/L: 16.4736 
 
 Surface and Volume Properties
  Accessible surface: 482.208  Positive charged surface: 262.44  Negative charged surface: 185.406  Volume: 224
  Hydrophobic surface: 322.26  Hydrophilic surface: 159.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.