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ALFAAESAR-ZINC01680645

 MMsINC code: MMs00021779
Type: Neutral
Formula: C10H9NO3S
SMILES:   S(O)(=O)(=O)c1cc2c(cc1)c(N)ccc2
InChI:   InChI=1/C10H9NO3S/c11-10-3-1-2-7-6-8(15(12,13)14)4-5-9(7)10/h1-6H,11H2,(H,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.252 g/mol  logS: -3.03371  SlogP: 1.103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250583  Sterimol/B1: 2.63623  Sterimol/B2: 2.69283  Sterimol/B3: 2.89133
  Sterimol/B4: 5.86687  Sterimol/L: 12.0441 
 
 Surface and Volume Properties
  Accessible surface: 389.314  Positive charged surface: 179.035  Negative charged surface: 199.208  Volume: 185.375
  Hydrophobic surface: 216.596  Hydrophilic surface: 172.718
 
 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


MMs00021780
ALFAAESAR-ZINC01680645