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APOLLO-ZINC00153722

 MMsINC code: MMs00044101
Type: Neutral
Formula: C10H12OS2
SMILES:   S1CCCSC1c1ccc(O)cc1
InChI:   InChI=1/C10H12OS2/c11-9-4-2-8(3-5-9)10-12-6-1-7-13-10/h2-5,10-11H,1,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.337 g/mol  logS: -3.21159  SlogP: 3.3564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849327  Sterimol/B1: 2.49806  Sterimol/B2: 3.63898  Sterimol/B3: 3.68532
  Sterimol/B4: 5.09876  Sterimol/L: 12.9256 
 
 Surface and Volume Properties
  Accessible surface: 401.307  Positive charged surface: 247.179  Negative charged surface: 154.128  Volume: 197.75
  Hydrophobic surface: 285.912  Hydrophilic surface: 115.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.