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PUBCHEM-ZINC05353880

 MMsINC code: MMs03246282
Type: Neutral
Formula: C5H12S2
SMILES:   S(SC)C(C)(C)C
InChI:   InChI=1/C5H12S2/c1-5(2,3)7-6-4/h1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.3122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.283 g/mol  logS: -2.66785  SlogP: 2.7961  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.215048  Sterimol/B1: 2.05133  Sterimol/B2: 2.99243  Sterimol/B3: 4.11892
  Sterimol/B4: 4.66798  Sterimol/L: 9.49068 
 
 Surface and Volume Properties
  Accessible surface: 313.277  Positive charged surface: 170.016  Negative charged surface: 143.26  Volume: 138.875
  Hydrophobic surface: 192.055  Hydrophilic surface: 121.222
 
 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.