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MAYBRIDGE-ZINC02144593

MMsINC code: MMs02158419

Type: Neutral
Formula: C15H16NO3S+
SMILES:   S(O)(=O)(=O)CC[n+]1ccc(cc1)\C=C\c1ccccc1
InChI:   InChI=1/C15H15NO3S/c17-20(18,19)13-12-16-10-8-15(9-11-16)7-6-14-4-2-1-3-5-14/h1-11H,12-13H2/p+1/b7-6+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=46.0731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.363 g/mol  logS: -2.89109  SlogP: 1.733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231427  Sterimol/B1: 3.13566  Sterimol/B2: 3.30173  Sterimol/B3: 3.87948
  Sterimol/B4: 4.09568  Sterimol/L: 18.4042 
 
 Surface and Volume Properties
  Accessible surface: 540.658  Positive charged surface: 291.825  Negative charged surface: 248.833  Volume: 269.625
  Hydrophobic surface: 383.814  Hydrophilic surface: 156.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs02158420
MAYBRIDGE-ZINC02144593