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PUBCHEM-ZINC05132077

 MMsINC code: MMs03207037
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0141 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: 0.18714  Sterimol/B1: 2.25312  Sterimol/B2: 3.17132  Sterimol/B3: 3.22274
  Sterimol/B4: 5.35096  Sterimol/L: 8.43567 
 
 Surface and Volume Properties
  Accessible surface: 284.808  Positive charged surface: 143.027  Negative charged surface: 141.781  Volume: 114.25
  Hydrophobic surface: 160.41  Hydrophilic surface: 124.398
 
 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.