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NCID-ZINC01760817

 MMsINC code: MMs02367173
Type: Neutral
Formula: C8H10S2
SMILES:   S(SCC)c1ccccc1
InChI:   InChI=1/C8H10S2/c1-2-9-10-8-6-4-3-5-7-8/h3-7H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.0467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.3 g/mol  logS: -3.83729  SlogP: 3.4468  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0606886  Sterimol/B1: 2.44981  Sterimol/B2: 3.54925  Sterimol/B3: 4.17545
  Sterimol/B4: 4.33084  Sterimol/L: 11.4333 
 
 Surface and Volume Properties
  Accessible surface: 360.129  Positive charged surface: 186.005  Negative charged surface: 174.124  Volume: 167.75
  Hydrophobic surface: 300.936  Hydrophilic surface: 59.193
 
 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.