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PUBCHEM-ZINC00215985

 MMsINC code: MMs02640783
Type: Neutral
Formula: C15H20N2O5S
SMILES:   S(CC(OCC)=O)c1ccc(cc1[N+](=O)[O-])C(=O)NCC(C)C
InChI:   InChI=1/C15H20N2O5S/c1-4-22-14(18)9-23-13-6-5-11(7-12(13)17(20)21)15(19)16-8-10(2)3/h5-7,10H,4,8-9H2,1-3H3,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.4 g/mol  logS: -4.80877  SlogP: 2.6358  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0164241  Sterimol/B1: 2.15356  Sterimol/B2: 2.76895  Sterimol/B3: 3.41086
  Sterimol/B4: 9.54219  Sterimol/L: 19.1429 
 
 Surface and Volume Properties
  Accessible surface: 610.96  Positive charged surface: 361.323  Negative charged surface: 249.636  Volume: 310.25
  Hydrophobic surface: 370.379  Hydrophilic surface: 240.581
 
 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.