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ASINEX-ZINC00420739

 MMsINC code: MMs00133354
Type: Neutral
Formula: C14H14N6OS2
SMILES:   s1cc(nc1NC(=O)CSc1nnnn1CC)-c1ccccc1
InChI:   InChI=1/C14H14N6OS2/c1-2-20-14(17-18-19-20)23-9-12(21)16-13-15-11(8-22-13)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H,15,16,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.439 g/mol  logS: -5.0428  SlogP: 2.8137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00967164  Sterimol/B1: 2.05042  Sterimol/B2: 2.92791  Sterimol/B3: 3.42512
  Sterimol/B4: 5.85124  Sterimol/L: 19.5569 
 
 Surface and Volume Properties
  Accessible surface: 587.612  Positive charged surface: 299.821  Negative charged surface: 253.964  Volume: 301.75
  Hydrophobic surface: 423.666  Hydrophilic surface: 163.946
 
 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.