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ALFAAESAR-ZINC00393243

 MMsINC code: MMs00020886
Type: Neutral
Formula: C10H12S2
SMILES:   S1CCCSC1c1ccccc1
InChI:   InChI=1/C10H12S2/c1-2-5-9(6-3-1)10-11-7-4-8-12-10/h1-3,5-6,10H,4,7-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.338 g/mol  logS: -3.57354  SlogP: 3.6508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962096  Sterimol/B1: 3.54849  Sterimol/B2: 3.66206  Sterimol/B3: 3.66505
  Sterimol/B4: 4.07957  Sterimol/L: 12.358 
 
 Surface and Volume Properties
  Accessible surface: 386.634  Positive charged surface: 227.166  Negative charged surface: 159.469  Volume: 190.125
  Hydrophobic surface: 322.438  Hydrophilic surface: 64.196
 
 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.