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PUBCHEM-ZINC05132078

 MMsINC code: MMs03207038
Type: Neutral
Formula: C4H8S2
SMILES:   SC(C(=S)C)C
InChI:   InChI=1/C4H8S2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.24 g/mol  logS: -2.4982  SlogP: 1.6945  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.215136  Sterimol/B1: 2.80389  Sterimol/B2: 3.13375  Sterimol/B3: 3.22753
  Sterimol/B4: 4.62896  Sterimol/L: 8.28654 
 
 Surface and Volume Properties
  Accessible surface: 283.505  Positive charged surface: 137.613  Negative charged surface: 145.892  Volume: 115
  Hydrophobic surface: 154.52  Hydrophilic surface: 128.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.