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ASINEX-ZINC00236527

 MMsINC code: MMs00095905
Type: Neutral
Formula: C12H16N2O2S2
SMILES:   S=C1N(CCC1)C(=O)CCC(=O)N1CCCC1=S
InChI:   InChI=1/C12H16N2O2S2/c15-9(13-7-1-3-11(13)17)5-6-10(16)14-8-2-4-12(14)18/h1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.404 g/mol  logS: -3.23378  SlogP: 1.6662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258451  Sterimol/B1: 2.56427  Sterimol/B2: 2.9214  Sterimol/B3: 4.26722
  Sterimol/B4: 4.93973  Sterimol/L: 15.6279 
 
 Surface and Volume Properties
  Accessible surface: 486.799  Positive charged surface: 310.868  Negative charged surface: 175.931  Volume: 253.875
  Hydrophobic surface: 316.582  Hydrophilic surface: 170.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.