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ENAMINE-ZINC05688957

 MMsINC code: MMs01633383
Type: Neutral
Formula: C17H17N3O5S
SMILES:   s1c(ccc1[N+](=O)[O-])C(OCC(=O)N1CCN(CC1)c1ccccc1)=O
InChI:   InChI=1/C17H17N3O5S/c21-15(12-25-17(22)14-6-7-16(26-14)20(23)24)19-10-8-18(9-11-19)13-4-2-1-3-5-13/h1-7H,8-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.405 g/mol  logS: -4.61194  SlogP: 2.1619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387962  Sterimol/B1: 2.12865  Sterimol/B2: 3.7703  Sterimol/B3: 4.70007
  Sterimol/B4: 5.31875  Sterimol/L: 20.8811 
 
 Surface and Volume Properties
  Accessible surface: 616.089  Positive charged surface: 317.184  Negative charged surface: 298.905  Volume: 325.375
  Hydrophobic surface: 444.81  Hydrophilic surface: 171.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.