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IFLAB-ZINC00142097

 MMsINC code: MMs01975129
Type: Neutral
Formula: C12H14S4
SMILES:   S1CCSC1c1ccc(cc1)C1SCCS1
InChI:   InChI=1/C12H14S4/c1-2-10(12-15-7-8-16-12)4-3-9(1)11-13-5-6-14-11/h1-4,11-12H,5-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.508 g/mol  logS: -5.35866  SlogP: 4.8348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437475  Sterimol/B1: 2.42021  Sterimol/B2: 3.62004  Sterimol/B3: 3.63736
  Sterimol/B4: 5.4708  Sterimol/L: 14.7586 
 
 Surface and Volume Properties
  Accessible surface: 487.986  Positive charged surface: 286.095  Negative charged surface: 201.891  Volume: 253.125
  Hydrophobic surface: 339.88  Hydrophilic surface: 148.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.