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NCID-ZINC01603211

 MMsINC code: MMs02255945
Type: Neutral
Formula: C18H14O3S
SMILES:   S(O)(=O)(=O)c1cc(cc(c1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C18H14O3S/c19-22(20,21)18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15/h1-13H,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.373 g/mol  logS: -6.28771  SlogP: 3.7016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117241  Sterimol/B1: 2.66786  Sterimol/B2: 2.91552  Sterimol/B3: 3.26118
  Sterimol/B4: 8.74441  Sterimol/L: 14.6294 
 
 Surface and Volume Properties
  Accessible surface: 536.89  Positive charged surface: 209.346  Negative charged surface: 305.402  Volume: 283
  Hydrophobic surface: 415.561  Hydrophilic surface: 121.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02255946
NCID-ZINC01603211