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PUBCHEM-ZINC06234685

 MMsINC code: MMs03628219
Type: Neutral
Formula: C12H18N2OS2
SMILES:   s1cc(nc1SCCC(=O)N1CCCCC1)C
InChI:   InChI=1/C12H18N2OS2/c1-10-9-17-12(13-10)16-8-5-11(15)14-6-3-2-4-7-14/h9H,2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.0187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.421 g/mol  logS: -2.89369  SlogP: 2.94622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269929  Sterimol/B1: 2.87725  Sterimol/B2: 3.23025  Sterimol/B3: 3.33826
  Sterimol/B4: 4.30316  Sterimol/L: 16.9968 
 
 Surface and Volume Properties
  Accessible surface: 509.108  Positive charged surface: 329.095  Negative charged surface: 180.014  Volume: 254.875
  Hydrophobic surface: 416.291  Hydrophilic surface: 92.817
 
 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.