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ASINEX-ZINC04668931

 MMsINC code: MMs00358888
Type: Neutral
Formula: C13H17N3OS3
SMILES:   s1cc(nc1NC(=O)CSc1scc(n1)C)C(C)(C)C
InChI:   InChI=1/C13H17N3OS3/c1-8-5-19-12(14-8)20-7-10(17)16-11-15-9(6-18-11)13(2,3)4/h5-6H,7H2,1-4H3,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.497 g/mol  logS: -4.57754  SlogP: 3.93632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220751  Sterimol/B1: 3.49828  Sterimol/B2: 3.60285  Sterimol/B3: 3.87839
  Sterimol/B4: 4.06701  Sterimol/L: 19.1345 
 
 Surface and Volume Properties
  Accessible surface: 572.887  Positive charged surface: 314.117  Negative charged surface: 258.77  Volume: 293.875
  Hydrophobic surface: 392.98  Hydrophilic surface: 179.907
 
 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.