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NCID-ZINC01704691

 MMsINC code: MMs02333428
Type: Ionized
Formula: C13H21N2O4S+
SMILES:   S(=O)(=O)(N)c1ccccc1C(OCC[NH+](CC)CC)=O
InChI:   InChI=1/C13H20N2O4S/c1-3-15(4-2)9-10-19-13(16)11-7-5-6-8-12(11)20(14,17)18/h5-8H,3-4,9-10H2,1-2H3,(H2,14,17,18)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.34223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.387 g/mol  logS: -2.52114  SlogP: -0.5845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171194  Sterimol/B1: 3.12638  Sterimol/B2: 4.56367  Sterimol/B3: 4.73086
  Sterimol/B4: 5.73591  Sterimol/L: 14.1135 
 
 Surface and Volume Properties
  Accessible surface: 512.259  Positive charged surface: 336.282  Negative charged surface: 175.977  Volume: 281
  Hydrophobic surface: 341.597  Hydrophilic surface: 170.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02333427
NCID-ZINC01704691