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ENAMINE-ZINC03217655

 MMsINC code: MMs01311246
Type: Ionized
Formula: C19H28N3O5S+
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)\C=C\C(=O)NCC[NH+]1CCOCC1
InChI:   InChI=1/C19H27N3O5S/c23-19(20-7-8-21-9-13-26-14-10-21)6-3-17-1-4-18(5-2-17)28(24,25)22-11-15-27-16-12-22/h1-6H,7-16H2,(H,20,23)/p+1/b6-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.515 g/mol  logS: -2.40685  SlogP: -1.248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284613  Sterimol/B1: 2.60819  Sterimol/B2: 3.99231  Sterimol/B3: 4.62648
  Sterimol/B4: 5.39054  Sterimol/L: 21.6965 
 
 Surface and Volume Properties
  Accessible surface: 695.712  Positive charged surface: 514.182  Negative charged surface: 181.53  Volume: 383.75
  Hydrophobic surface: 528.003  Hydrophilic surface: 167.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs01311245
ENAMINE-ZINC03217655