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PUBCHEM-ZINC02571303

 MMsINC code: MMs02902860
Type: Neutral
Formula: C15H14S
SMILES:   s1c2c(c3c1c(ccc3)C)cccc2CC
InChI:   InChI=1/C15H14S/c1-3-11-7-5-9-13-12-8-4-6-10(2)14(12)16-15(11)13/h4-9H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.343 g/mol  logS: -5.56815  SlogP: 4.92529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381003  Sterimol/B1: 2.11237  Sterimol/B2: 2.55086  Sterimol/B3: 3.51098
  Sterimol/B4: 6.72066  Sterimol/L: 11.9936 
 
 Surface and Volume Properties
  Accessible surface: 442.486  Positive charged surface: 246.534  Negative charged surface: 184.588  Volume: 232.25
  Hydrophobic surface: 419.972  Hydrophilic surface: 22.514
 
 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.