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NCID-ZINC05485912

 MMsINC code: MMs02465400
Type: Neutral
Formula: C6H14S2
SMILES:   SC(CCCC)CS
InChI:   InChI=1/C6H14S2/c1-2-3-4-6(8)5-7/h6-8H,2-5H2,1H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.31 g/mol  logS: -3.12688  SlogP: 2.4048  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0923356  Sterimol/B1: 2.78256  Sterimol/B2: 3.11289  Sterimol/B3: 3.15763
  Sterimol/B4: 4.06729  Sterimol/L: 12.3953 
 
 Surface and Volume Properties
  Accessible surface: 357.133  Positive charged surface: 233.424  Negative charged surface: 123.709  Volume: 157.875
  Hydrophobic surface: 245.207  Hydrophilic surface: 111.926
 
 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.