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PUBCHEM-ZINC05888534

 MMsINC code: MMs03430390
Type: Neutral
Formula: C4H8S2
SMILES:   S1CC1C(S)C
InChI:   InChI=1/C4H8S2/c1-3(5)4-2-6-4/h3-5H,2H2,1H3/t3-,4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.24 g/mol  logS: -2.04693  SlogP: 1.4201  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.175273  Sterimol/B1: 2.43678  Sterimol/B2: 2.84079  Sterimol/B3: 3.78582
  Sterimol/B4: 4.64893  Sterimol/L: 8.51517 
 
 Surface and Volume Properties
  Accessible surface: 283.138  Positive charged surface: 147.142  Negative charged surface: 135.996  Volume: 115.875
  Hydrophobic surface: 170.189  Hydrophilic surface: 112.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.