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APOLLO-ZINC00164316

 MMsINC code: MMs00047525
Type: Neutral
Formula: C9H8S2
SMILES:   s1cc(c2c1cccc2)CS
InChI:   InChI=1/C9H8S2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,10H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.295 g/mol  logS: -3.84733  SlogP: 3.5975  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0447027  Sterimol/B1: 2.32219  Sterimol/B2: 2.49731  Sterimol/B3: 3.5407
  Sterimol/B4: 6.31349  Sterimol/L: 10.7538 
 
 Surface and Volume Properties
  Accessible surface: 359.721  Positive charged surface: 164.282  Negative charged surface: 190.748  Volume: 168.375
  Hydrophobic surface: 302.922  Hydrophilic surface: 56.799
 
 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.