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CHEMDIV-ZINC06751663

 MMsINC code: MMs01014721
Type: Ionized
Formula: C11H8NO2S-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.256 g/mol  logS: -3.1218  SlogP: 1.3769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416113  Sterimol/B1: 2.72202  Sterimol/B2: 2.95318  Sterimol/B3: 4.5968
  Sterimol/B4: 5.26946  Sterimol/L: 11.1419 
 
 Surface and Volume Properties
  Accessible surface: 383.987  Positive charged surface: 189.102  Negative charged surface: 188.227  Volume: 191.25
  Hydrophobic surface: 251.857  Hydrophilic surface: 132.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs01014720
CHEMDIV-ZINC06751663