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ENAMINE-ZINC03342218

 MMsINC code: MMs01383792
Type: Ionized
Formula: C19H24N3O4S+
SMILES:   S(C)c1ccc(cc1[N+](=O)[O-])C(=O)NCC([NH+]1CCCCC1)c1occc1
InChI:   InChI=1/C19H23N3O4S/c1-27-18-8-7-14(12-15(18)22(24)25)19(23)20-13-16(17-6-5-11-26-17)21-9-3-2-4-10-21/h5-8,11-12,16H,2-4,9-10,13H2,1H3,(H,20,23)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.484 g/mol  logS: -5.48976  SlogP: 2.5451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09372  Sterimol/B1: 2.83923  Sterimol/B2: 5.20367  Sterimol/B3: 5.35176
  Sterimol/B4: 5.74998  Sterimol/L: 17.3053 
 
 Surface and Volume Properties
  Accessible surface: 648.23  Positive charged surface: 378.329  Negative charged surface: 269.901  Volume: 364.125
  Hydrophobic surface: 500.286  Hydrophilic surface: 147.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01383791
ENAMINE-ZINC03342218