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PUBCHEM-ZINC05420301

 MMsINC code: MMs03263754
Type: Neutral
Formula: C5H12S2
SMILES:   SCC(CCS)C
InChI:   InChI=1/C5H12S2/c1-5(4-7)2-3-6/h5-7H,2-4H2,1H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.283 g/mol  logS: -2.17277  SlogP: 1.8722  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113527  Sterimol/B1: 2.0072  Sterimol/B2: 2.62664  Sterimol/B3: 3.09583
  Sterimol/B4: 4.70269  Sterimol/L: 11.3279 
 
 Surface and Volume Properties
  Accessible surface: 329.952  Positive charged surface: 203.697  Negative charged surface: 126.254  Volume: 138.875
  Hydrophobic surface: 206.274  Hydrophilic surface: 123.678
 
 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.