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PUBCHEM-ZINC04501351

 MMsINC code: MMs03126322
Type: Neutral
Formula: C4H10S2
SMILES:   SC(C(S)C)C
InChI:   InChI=1/C4H10S2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.256 g/mol  logS: -2.22188  SlogP: 1.623  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.261814  Sterimol/B1: 2.3753  Sterimol/B2: 2.92398  Sterimol/B3: 3.66606
  Sterimol/B4: 4.25167  Sterimol/L: 8.50301 
 
 Surface and Volume Properties
  Accessible surface: 287.133  Positive charged surface: 170.682  Negative charged surface: 116.451  Volume: 120.625
  Hydrophobic surface: 170.682  Hydrophilic surface: 116.451
 
 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.