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PUBCHEM-ZINC06096692

 MMsINC code: MMs03542795
Type: Neutral
Formula: C11H10S
SMILES:   s1cccc1Cc1ccccc1
InChI:   InChI=1/C11H10S/c1-2-5-10(6-3-1)9-11-7-4-8-12-11/h1-8H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.267 g/mol  logS: -2.99448  SlogP: 3.33887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15901  Sterimol/B1: 2.19301  Sterimol/B2: 3.60493  Sterimol/B3: 3.97768
  Sterimol/B4: 4.44326  Sterimol/L: 11.3402 
 
 Surface and Volume Properties
  Accessible surface: 374.492  Positive charged surface: 189.515  Negative charged surface: 184.976  Volume: 178
  Hydrophobic surface: 374.492  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.