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NCID-ZINC01683753

 MMsINC code: MMs02317315
Type: Ionized
Formula: C13H21N2O4S+
SMILES:   S(=O)(=O)(NC(CCCC[NH3+])C(OC)=O)c1ccccc1
InChI:   InChI=1/C13H20N2O4S/c1-19-13(16)12(9-5-6-10-14)15-20(17,18)11-7-3-2-4-8-11/h2-4,7-8,12,15H,5-6,9-10,14H2,1H3/p+1/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.387 g/mol  logS: -1.90331  SlogP: -0.0813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945825  Sterimol/B1: 2.12472  Sterimol/B2: 3.77946  Sterimol/B3: 4.11163
  Sterimol/B4: 8.2248  Sterimol/L: 15.6979 
 
 Surface and Volume Properties
  Accessible surface: 539.997  Positive charged surface: 386.456  Negative charged surface: 153.542  Volume: 284
  Hydrophobic surface: 363.492  Hydrophilic surface: 176.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02317314
NCID-ZINC01683753