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PUBCHEM-ZINC05846504

 MMsINC code: MMs03413952
Type: Neutral
Formula: C20H16N2O5S
SMILES:   S1\C(=C/c2ccc(OCc3cc([N+](=O)[O-])ccc3)cc2)\C(=O)N(CC=C)C1=O
InChI:   InChI=1/C20H16N2O5S/c1-2-10-21-19(23)18(28-20(21)24)12-14-6-8-17(9-7-14)27-13-15-4-3-5-16(11-15)22(25)26/h2-9,11-12H,1,10,13H2/b18-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.423 g/mol  logS: -6.08941  SlogP: 4.6625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537701  Sterimol/B1: 2.097  Sterimol/B2: 2.86213  Sterimol/B3: 5.2219
  Sterimol/B4: 8.84855  Sterimol/L: 18.5152 
 
 Surface and Volume Properties
  Accessible surface: 654.195  Positive charged surface: 306.269  Negative charged surface: 347.925  Volume: 349.625
  Hydrophobic surface: 398.692  Hydrophilic surface: 255.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.