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ALFAAESAR-ZINC00157332

 MMsINC code: MMs00020326
Type: Neutral
Formula: C9H10OS2
SMILES:   S1CCSC1c1ccc(O)cc1
InChI:   InChI=1/C9H10OS2/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-4,9-10H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.31 g/mol  logS: -3.00982  SlogP: 2.9663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556797  Sterimol/B1: 2.51881  Sterimol/B2: 3.59729  Sterimol/B3: 3.62854
  Sterimol/B4: 5.1729  Sterimol/L: 11.9625 
 
 Surface and Volume Properties
  Accessible surface: 380.85  Positive charged surface: 222.818  Negative charged surface: 158.033  Volume: 179.625
  Hydrophobic surface: 254.536  Hydrophilic surface: 126.314
 
 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.