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ALFAAESAR-ZINC01686994

 MMsINC code: MMs00021842
Type: Neutral
Formula: C10H9NO3S
SMILES:   S(O)(=O)(=O)c1c2c(ccc1N)cccc2
InChI:   InChI=1/C10H9NO3S/c11-9-6-5-7-3-1-2-4-8(7)10(9)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)=53.184 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: 0.0259278  Sterimol/B1: 2.50561  Sterimol/B2: 3.31943  Sterimol/B3: 3.9857
  Sterimol/B4: 5.0895  Sterimol/L: 10.976 
 
 Surface and Volume Properties
  Accessible surface: 381.586  Positive charged surface: 184.327  Negative charged surface: 185.432  Volume: 184
  Hydrophobic surface: 233.524  Hydrophilic surface: 148.062
 
 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


MMs00021843
ALFAAESAR-ZINC01686994