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PUBCHEM-ZINC05308839

MMsINC code: MMs03236475

Type: Neutral
Formula: C16H14N2O5S
SMILES:   s1c2CCCc2cc1C(OCC(=O)Nc1ccc([N+](=O)[O-])cc1)=O
InChI:   InChI=1/C16H14N2O5S/c19-15(17-11-4-6-12(7-5-11)18(21)22)9-23-16(20)14-8-10-2-1-3-13(10)24-14/h4-8H,1-3,9H2,(H,17,19)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=102.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.363 g/mol  logS: -4.93353  SlogP: 2.94044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128525  Sterimol/B1: 2.097  Sterimol/B2: 3.60511  Sterimol/B3: 4.10036
  Sterimol/B4: 5.11431  Sterimol/L: 20.0966 
 
 Surface and Volume Properties
  Accessible surface: 590.103  Positive charged surface: 318.992  Negative charged surface: 271.111  Volume: 295.25
  Hydrophobic surface: 420.595  Hydrophilic surface: 169.508
 
 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.