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PUBCHEM-ZINC06520142

 MMsINC code: MMs03778657
Type: Neutral
Formula: C14H15N3O6S
SMILES:   S(C=1N(COCCO)C(=O)NC(=O)C=1C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H15N3O6S/c1-9-12(19)15-14(20)16(8-23-7-6-18)13(9)24-11-4-2-10(3-5-11)17(21)22/h2-5,18H,6-8H2,1H3,(H,15,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.355 g/mol  logS: -3.93034  SlogP: 1.4366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210493  Sterimol/B1: 2.29719  Sterimol/B2: 3.11249  Sterimol/B3: 6.50707
  Sterimol/B4: 7.97224  Sterimol/L: 15.0723 
 
 Surface and Volume Properties
  Accessible surface: 544.723  Positive charged surface: 293.76  Negative charged surface: 250.964  Volume: 293
  Hydrophobic surface: 275.971  Hydrophilic surface: 268.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.