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PUBCHEM-ZINC05888720

 MMsINC code: MMs03430530
Type: Neutral
Formula: C5H12S3
SMILES:   S(CC(S)C)CCS
InChI:   InChI=1/C5H12S3/c1-5(7)4-8-3-2-6/h5-7H,2-4H2,1H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.349 g/mol  logS: -2.88655  SlogP: 1.9677  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.05052  Sterimol/B1: 2.40646  Sterimol/B2: 2.81464  Sterimol/B3: 2.8804
  Sterimol/B4: 4.62145  Sterimol/L: 12.8122 
 
 Surface and Volume Properties
  Accessible surface: 371.068  Positive charged surface: 228.339  Negative charged surface: 142.729  Volume: 160.875
  Hydrophobic surface: 228.339  Hydrophilic surface: 142.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.