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PUBCHEM-ZINC03869862

 MMsINC code: MMs03078986
Type: Neutral
Formula: C8H17NOS2
SMILES:   SC(CCCCC(=O)N)CCS
InChI:   InChI=1/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10)/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.0105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.362 g/mol  logS: -2.53502  SlogP: 1.6504  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0506719  Sterimol/B1: 2.70041  Sterimol/B2: 3.60433  Sterimol/B3: 3.63027
  Sterimol/B4: 3.63981  Sterimol/L: 15.8323 
 
 Surface and Volume Properties
  Accessible surface: 435.747  Positive charged surface: 286.233  Negative charged surface: 149.514  Volume: 202.25
  Hydrophobic surface: 234.268  Hydrophilic surface: 201.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.