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ALFAAESAR-ZINC02022056

 MMsINC code: MMs00022378
Type: Neutral
Formula: C7H9NO3S
SMILES:   S(O)(=O)(=O)CCc1ccncc1
InChI:   InChI=1/C7H9NO3S/c9-12(10,11)6-3-7-1-4-8-5-2-7/h1-2,4-5H,3,6H2,(H,9,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.3198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.219 g/mol  logS: -0.18232  SlogP: -0.05383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806741  Sterimol/B1: 2.43089  Sterimol/B2: 2.74969  Sterimol/B3: 3.08542
  Sterimol/B4: 4.81371  Sterimol/L: 11.6319 
 
 Surface and Volume Properties
  Accessible surface: 362.725  Positive charged surface: 214.98  Negative charged surface: 147.745  Volume: 156.625
  Hydrophobic surface: 222.839  Hydrophilic surface: 139.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00022379
ALFAAESAR-ZINC02022056