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PUBCHEM-ZINC05419879

 MMsINC code: MMs03263511
Type: Neutral
Formula: C3H6S2
SMILES:   S1CC1CS
InChI:   InChI=1/C3H6S2/c4-1-3-2-5-3/h3-4H,1-2H2/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 106.213 g/mol  logS: -1.71972  SlogP: 1.0316  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.140989  Sterimol/B1: 2.3457  Sterimol/B2: 2.57332  Sterimol/B3: 3.17127
  Sterimol/B4: 3.75083  Sterimol/L: 8.67647 
 
 Surface and Volume Properties
  Accessible surface: 268.168  Positive charged surface: 125.936  Negative charged surface: 142.232  Volume: 99
  Hydrophobic surface: 150.456  Hydrophilic surface: 117.712
 
 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.