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ENAMINE-ZINC03511846

 MMsINC code: MMs01483478
Type: Ionized
Formula: C13H17N2O5S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(NC(=O)COC(=O)CCCC)cc1
InChI:   InChI=1/C13H18N2O5S/c1-2-3-4-13(17)20-9-12(16)15-10-5-7-11(8-6-10)21(14,18)19/h5-8H,2-4,9H2,1H3,(H3,14,15,16,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.354 g/mol  logS: -3.48571  SlogP: 1.3301  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0134197  Sterimol/B1: 2.82716  Sterimol/B2: 3.36783  Sterimol/B3: 3.71103
  Sterimol/B4: 4.00887  Sterimol/L: 20.3554 
 
 Surface and Volume Properties
  Accessible surface: 570.354  Positive charged surface: 322.45  Negative charged surface: 247.904  Volume: 277
  Hydrophobic surface: 353.797  Hydrophilic surface: 216.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  Basic groups: 0
  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:


MMs01483477
ENAMINE-ZINC03511846