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PUBCHEM-ZINC06223642

 MMsINC code: MMs03618701
Type: Neutral
Formula: C13H20N2OS2
SMILES:   s1cc(nc1SCCC(=O)N1CCCCCC1)C
InChI:   InChI=1/C13H20N2OS2/c1-11-10-18-13(14-11)17-9-6-12(16)15-7-4-2-3-5-8-15/h10H,2-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.448 g/mol  logS: -3.09546  SlogP: 3.33632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456568  Sterimol/B1: 3.17025  Sterimol/B2: 3.66481  Sterimol/B3: 3.6954
  Sterimol/B4: 4.48692  Sterimol/L: 16.8249 
 
 Surface and Volume Properties
  Accessible surface: 522.161  Positive charged surface: 334.734  Negative charged surface: 187.427  Volume: 270.75
  Hydrophobic surface: 434.481  Hydrophilic surface: 87.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.