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PUBCHEM-ZINC05782779

 MMsINC code: MMs03384056
Type: Neutral
Formula: C10H10S
SMILES:   s1c2c(cc1C)cccc2C
InChI:   InChI=1/C10H10S/c1-7-4-3-5-9-6-8(2)11-10(7)9/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.256 g/mol  logS: -3.35917  SlogP: 3.51814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234255  Sterimol/B1: 2.16249  Sterimol/B2: 2.38351  Sterimol/B3: 2.51228
  Sterimol/B4: 6.4555  Sterimol/L: 10.7632 
 
 Surface and Volume Properties
  Accessible surface: 355.049  Positive charged surface: 191.546  Negative charged surface: 158.193  Volume: 168.75
  Hydrophobic surface: 355.049  Hydrophilic surface: 0
 
 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.