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ASINEX-ZINC04993573

 MMsINC code: MMs00426124
Type: Ionized
Formula: C13H17N2O3S+
SMILES:   S(=O)(=O)(NCc1oc(cc1)C[NH3+])c1ccc(cc1)C
InChI:   InChI=1/C13H16N2O3S/c1-10-2-6-13(7-3-10)19(16,17)15-9-12-5-4-11(8-14)18-12/h2-7,15H,8-9,14H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.83847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.356 g/mol  logS: -3.0097  SlogP: 1.34122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105344  Sterimol/B1: 2.22381  Sterimol/B2: 3.42939  Sterimol/B3: 4.08062
  Sterimol/B4: 7.52023  Sterimol/L: 15.0952 
 
 Surface and Volume Properties
  Accessible surface: 512.668  Positive charged surface: 329.777  Negative charged surface: 182.891  Volume: 262.25
  Hydrophobic surface: 334.156  Hydrophilic surface: 178.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00426123
ASINEX-ZINC04993573