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CHEMDIV-ZINC06751663

 MMsINC code: MMs01014720
Type: Neutral
Formula: C11H9NO2S
SMILES:   S1CCn2c3c(cc2C(O)=O)cccc13
InChI:   InChI=1/C11H9NO2S/c13-11(14)8-6-7-2-1-3-9-10(7)12(8)4-5-15-9/h1-3,6H,4-5H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.7366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.264 g/mol  logS: -2.86135  SlogP: 2.7116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341791  Sterimol/B1: 2.81136  Sterimol/B2: 2.95484  Sterimol/B3: 4.03054
  Sterimol/B4: 5.49985  Sterimol/L: 11.6711 
 
 Surface and Volume Properties
  Accessible surface: 386.442  Positive charged surface: 215.244  Negative charged surface: 165.064  Volume: 192.375
  Hydrophobic surface: 248.853  Hydrophilic surface: 137.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01014721
CHEMDIV-ZINC06751663