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NCID-ZINC01609947

 MMsINC code: MMs02260883
Type: Neutral
Formula: C6H14S2
SMILES:   S(C(SCC)C)CC
InChI:   InChI=1/C6H14S2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.82509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.31 g/mol  logS: -2.43666  SlogP: 2.8386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11276  Sterimol/B1: 2.23791  Sterimol/B2: 2.97333  Sterimol/B3: 3.23457
  Sterimol/B4: 6.45059  Sterimol/L: 10.5588 
 
 Surface and Volume Properties
  Accessible surface: 359.588  Positive charged surface: 243.76  Negative charged surface: 115.828  Volume: 158.5
  Hydrophobic surface: 242.959  Hydrophilic surface: 116.629
 
 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.