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PUBCHEM-ZINC05138521

 MMsINC code: MMs03210524
Type: Neutral
Formula: C8H16S2
SMILES:   SC1C(CCCC1S)CC
InChI:   InChI=1/C8H16S2/c1-2-6-4-3-5-7(9)8(6)10/h6-10H,2-5H2,1H3/t6-,7+,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.348 g/mol  logS: -3.24037  SlogP: 2.7933  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132023  Sterimol/B1: 2.63502  Sterimol/B2: 3.13628  Sterimol/B3: 4.40345
  Sterimol/B4: 4.85561  Sterimol/L: 11.1601 
 
 Surface and Volume Properties
  Accessible surface: 363.123  Positive charged surface: 234.19  Negative charged surface: 128.933  Volume: 178
  Hydrophobic surface: 256.541  Hydrophilic surface: 106.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.