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ASINEX-ZINC03900147

 MMsINC code: MMs00292977
Type: Neutral
Formula: C17H18S
SMILES:   S1C(CCCC1c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H18S/c1-3-8-14(9-4-1)16-12-7-13-17(18-16)15-10-5-2-6-11-15/h1-6,8-11,16-17H,7,12-13H2/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.397 g/mol  logS: -4.87237  SlogP: 5.5771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121751  Sterimol/B1: 2.44629  Sterimol/B2: 3.2921  Sterimol/B3: 3.49676
  Sterimol/B4: 6.08968  Sterimol/L: 14.8806 
 
 Surface and Volume Properties
  Accessible surface: 497.309  Positive charged surface: 289.324  Negative charged surface: 207.985  Volume: 267.125
  Hydrophobic surface: 474.695  Hydrophilic surface: 22.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.