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PUBCHEM-ZINC05161975

 MMsINC code: MMs03217441
Type: Neutral
Formula: C8H11NO3S
SMILES:   S(O)(=O)(=O)CCCc1cccnc1
InChI:   InChI=1/C8H11NO3S/c10-13(11,12)6-2-4-8-3-1-5-9-7-8/h1,3,5,7H,2,4,6H2,(H,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.246 g/mol  logS: -0.38409  SlogP: 0.33627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885237  Sterimol/B1: 2.42276  Sterimol/B2: 3.15821  Sterimol/B3: 3.51929
  Sterimol/B4: 4.76736  Sterimol/L: 13.4267 
 
 Surface and Volume Properties
  Accessible surface: 392.742  Positive charged surface: 235.722  Negative charged surface: 157.02  Volume: 174.875
  Hydrophobic surface: 253.41  Hydrophilic surface: 139.332
 
 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


MMs03217442
PUBCHEM-ZINC05161975