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PUBCHEM-ZINC06861369

 MMsINC code: MMs03880232
Type: Neutral
Formula: C13H17N3OS3
SMILES:   s1cc(nc1NC(=O)CSc1scc(n1)C(C)(C)C)C
InChI:   InChI=1/C13H17N3OS3/c1-8-5-18-11(14-8)16-10(17)7-20-12-15-9(6-19-12)13(2,3)4/h5-6H,7H2,1-4H3,(H,14,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4514 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: 0.0215144  Sterimol/B1: 3.27622  Sterimol/B2: 3.49843  Sterimol/B3: 3.6037
  Sterimol/B4: 4.52208  Sterimol/L: 19.1924 
 
 Surface and Volume Properties
  Accessible surface: 576.488  Positive charged surface: 318.812  Negative charged surface: 257.676  Volume: 290.875
  Hydrophobic surface: 394.664  Hydrophilic surface: 181.824
 
 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.