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IBS-ZINC02361757

 MMsINC code: MMs01843415
Type: Neutral
Formula: C11H25N2O5S+
SMILES:   S(O)(=O)(=O)CC(NC(=O)CC[N+](CCO)(C)C)(C)C
InChI:   InChI=1/C11H24N2O5S/c1-11(2,9-19(16,17)18)12-10(15)5-6-13(3,4)7-8-14/h14H,5-9H2,1-4H3,(H-,12,15,16,17,18)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.396 g/mol  logS: 0.11503  SlogP: -1.3379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816469  Sterimol/B1: 2.0605  Sterimol/B2: 2.61118  Sterimol/B3: 4.1184
  Sterimol/B4: 6.67663  Sterimol/L: 15.2547 
 
 Surface and Volume Properties
  Accessible surface: 511.548  Positive charged surface: 382.538  Negative charged surface: 129.01  Volume: 269.5
  Hydrophobic surface: 276.751  Hydrophilic surface: 234.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs01843416
IBS-ZINC02361757