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PUBCHEM-ZINC05422361

 MMsINC code: MMs03264745
Type: Neutral
Formula: C11H11NO3S
SMILES:   S(O)(=O)(=O)Cc1c2c(ccc1N)cccc2
InChI:   InChI=1/C11H11NO3S/c12-11-6-5-8-3-1-2-4-9(8)10(11)7-16(13,14)15/h1-6H,7,12H2,(H,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.279 g/mol  logS: -2.97775  SlogP: 1.5105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801181  Sterimol/B1: 2.92864  Sterimol/B2: 3.182  Sterimol/B3: 3.38012
  Sterimol/B4: 6.28914  Sterimol/L: 11.2222 
 
 Surface and Volume Properties
  Accessible surface: 404.925  Positive charged surface: 206.748  Negative charged surface: 188.797  Volume: 203.125
  Hydrophobic surface: 251.705  Hydrophilic surface: 153.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03264746
PUBCHEM-ZINC05422361