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ALFAAESAR-ZINC01683633

 MMsINC code: MMs00021816
Type: Neutral
Formula: C10H9NO3S
SMILES:   S(O)(=O)(=O)c1c2c(ccc1)c(N)ccc2
InChI:   InChI=1/C10H9NO3S/c11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14/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)=52.6783 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: 0.0233555  Sterimol/B1: 2.51034  Sterimol/B2: 2.56123  Sterimol/B3: 3.28475
  Sterimol/B4: 7.28793  Sterimol/L: 11.7471 
 
 Surface and Volume Properties
  Accessible surface: 381.426  Positive charged surface: 177.824  Negative charged surface: 192.531  Volume: 186
  Hydrophobic surface: 217.501  Hydrophilic surface: 163.925
 
 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


MMs00021817
ALFAAESAR-ZINC01683633