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ACROSORGANICS-ZINC01903161

 MMsINC code: MMs00012209
Type: Neutral
Formula: C15H16S2
SMILES:   S(CCCSc1ccccc1)c1ccccc1
InChI:   InChI=1/C15H16S2/c1-3-8-14(9-4-1)16-12-7-13-17-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.425 g/mol  logS: -5.42379  SlogP: 4.9611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00708851  Sterimol/B1: 2.3739  Sterimol/B2: 2.37677  Sterimol/B3: 2.97824
  Sterimol/B4: 5.20065  Sterimol/L: 17.8096 
 
 Surface and Volume Properties
  Accessible surface: 517.608  Positive charged surface: 272.52  Negative charged surface: 245.088  Volume: 263.875
  Hydrophobic surface: 450.89  Hydrophilic surface: 66.718
 
 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.