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ENAMINE-ZINC03502029

 MMsINC code: MMs01477225
Type: Neutral
Formula: C19H20N2O5S
SMILES:   S(c1ccc(cc1[N+](=O)[O-])C(OCC(=O)NCCCC)=O)c1ccccc1
InChI:   InChI=1/C19H20N2O5S/c1-2-3-11-20-18(22)13-26-19(23)14-9-10-17(16(12-14)21(24)25)27-15-7-5-4-6-8-15/h4-10,12H,2-3,11,13H2,1H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.444 g/mol  logS: -6.61887  SlogP: 3.8191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229098  Sterimol/B1: 3.65594  Sterimol/B2: 3.70066  Sterimol/B3: 5.18139
  Sterimol/B4: 7.68991  Sterimol/L: 19.3604 
 
 Surface and Volume Properties
  Accessible surface: 681.015  Positive charged surface: 391.231  Negative charged surface: 289.785  Volume: 354
  Hydrophobic surface: 470.704  Hydrophilic surface: 210.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.