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PUBCHEM-ZINC05157981

 MMsINC code: MMs03214313
Type: Neutral
Formula: C6H8S2
SMILES:   S1CC=CSC1C=C
InChI:   InChI=1/C6H8S2/c1-2-6-7-4-3-5-8-6/h2-4,6H,1,5H2/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.262 g/mol  logS: -2.37267  SlogP: 2.4922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932985  Sterimol/B1: 2.51048  Sterimol/B2: 3.21684  Sterimol/B3: 3.48838
  Sterimol/B4: 3.98907  Sterimol/L: 10.537 
 
 Surface and Volume Properties
  Accessible surface: 317.847  Positive charged surface: 160.907  Negative charged surface: 156.94  Volume: 137.625
  Hydrophobic surface: 168.339  Hydrophilic surface: 149.508
 
 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.