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CHEMBRIDGE-ZINC04837873

 MMsINC code: MMs00796604
Type: Neutral
Formula: C13H19N5OS2
SMILES:   s1ccnc1NC(=O)CSc1nnc(n1CC)CCCC
InChI:   InChI=1/C13H19N5OS2/c1-3-5-6-10-16-17-13(18(10)4-2)21-9-11(19)15-12-14-7-8-20-12/h7-8H,3-6,9H2,1-2H3,(H,14,15,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.461 g/mol  logS: -4.52004  SlogP: 3.09427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344256  Sterimol/B1: 2.08473  Sterimol/B2: 3.17381  Sterimol/B3: 4.59475
  Sterimol/B4: 5.31073  Sterimol/L: 20.0859 
 
 Surface and Volume Properties
  Accessible surface: 584.273  Positive charged surface: 376.471  Negative charged surface: 207.802  Volume: 301
  Hydrophobic surface: 392.328  Hydrophilic surface: 191.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.