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ALFAAESAR-ZINC00400098

 MMsINC code: MMs00020966
Type: Neutral
Formula: C7H16S3
SMILES:   S(CC)C(SCC)SCC
InChI:   InChI=1/C7H16S3/c1-4-8-7(9-5-2)10-6-3/h7H,4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.93591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.403 g/mol  logS: -2.9843  SlogP: 3.5293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104149  Sterimol/B1: 2.15242  Sterimol/B2: 2.89209  Sterimol/B3: 3.46333
  Sterimol/B4: 8.61132  Sterimol/L: 11.3364 
 
 Surface and Volume Properties
  Accessible surface: 429.563  Positive charged surface: 294.388  Negative charged surface: 135.175  Volume: 197.25
  Hydrophobic surface: 293.575  Hydrophilic surface: 135.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.