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ENAMINE-ZINC06600531

 MMsINC code: MMs01682826
Type: Ionized
Formula: C17H23N2O4S+
SMILES:   S(=O)(=O)(NCC(O)C[NH+]1CCOCC1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C17H22N2O4S/c20-16(13-19-7-9-23-10-8-19)12-18-24(21,22)17-6-5-14-3-1-2-4-15(14)11-17/h1-6,11,16,18,20H,7-10,12-13H2/p+1/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.447 g/mol  logS: -3.06318  SlogP: -0.6059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076244  Sterimol/B1: 2.89523  Sterimol/B2: 3.11862  Sterimol/B3: 5.21939
  Sterimol/B4: 5.91602  Sterimol/L: 17.619 
 
 Surface and Volume Properties
  Accessible surface: 596.253  Positive charged surface: 392.987  Negative charged surface: 192.425  Volume: 325.75
  Hydrophobic surface: 456.947  Hydrophilic surface: 139.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01682825
ENAMINE-ZINC06600531