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ENAMINE-ZINC03280846

 MMsINC code: MMs01347787
Type: Ionized
Formula: C16H21N2O6S-
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NC(C(C)C)C(=O)[O-]
InChI:   InChI=1/C16H22N2O6S/c1-11(2)14(16(20)21)17-15(19)12-4-3-5-13(10-12)25(22,23)18-6-8-24-9-7-18/h3-5,10-11,14H,6-9H2,1-2H3,(H,17,19)(H,20,21)/p-1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.418 g/mol  logS: -2.72309  SlogP: -0.7882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739262  Sterimol/B1: 2.79289  Sterimol/B2: 3.97755  Sterimol/B3: 4.52988
  Sterimol/B4: 7.19777  Sterimol/L: 16.3687 
 
 Surface and Volume Properties
  Accessible surface: 596.423  Positive charged surface: 357.761  Negative charged surface: 238.662  Volume: 326.25
  Hydrophobic surface: 377.686  Hydrophilic surface: 218.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  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:


MMs01347786
ENAMINE-ZINC03280846