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APOLLO-ZINC00163908

 MMsINC code: MMs00047393
Type: Neutral
Formula: C8H8S2
SMILES:   S1CCSc2c1cccc2
InChI:   InChI=1/C8H8S2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.284 g/mol  logS: -3.57652  SlogP: 2.8844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492742  Sterimol/B1: 2.88913  Sterimol/B2: 3.00028  Sterimol/B3: 3.23759
  Sterimol/B4: 4.61575  Sterimol/L: 10.0637 
 
 Surface and Volume Properties
  Accessible surface: 334.025  Positive charged surface: 184.403  Negative charged surface: 149.622  Volume: 155.5
  Hydrophobic surface: 259.384  Hydrophilic surface: 74.641
 
 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.