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NCID-ZINC01646881

 MMsINC code: MMs02287527
Type: Neutral
Formula: C8H10S2
SMILES:   S(SC)Cc1ccccc1
InChI:   InChI=1/C8H10S2/c1-9-10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.5882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.3 g/mol  logS: -3.45412  SlogP: 3.4642  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0624406  Sterimol/B1: 3.05501  Sterimol/B2: 3.18995  Sterimol/B3: 3.59789
  Sterimol/B4: 4.33286  Sterimol/L: 11.2829 
 
 Surface and Volume Properties
  Accessible surface: 361.238  Positive charged surface: 186.409  Negative charged surface: 174.829  Volume: 167.75
  Hydrophobic surface: 278.731  Hydrophilic surface: 82.507
 
 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.