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PUBCHEM-ZINC01417352

MMsINC code: MMs02804017

Type: Neutral
Formula: C19H16N2O6S
SMILES:   S1\C(=C\c2cc(OC)c(OC)cc2)\C(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=
O
InChI:   InChI=1/C19H16N2O6S/c1-26-15-8-5-13(9-16(15)27-2)10-17-18(22)20(19(23)28-17)11-12-3-6-14(7-4-12)21(24)25/h3-10H,11H2,1-2H3/b17-10+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=98.7239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.411 g/mol  logS: -5.64356  SlogP: 4.1149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197575  Sterimol/B1: 1.969  Sterimol/B2: 4.89708  Sterimol/B3: 6.71409
  Sterimol/B4: 7.56414  Sterimol/L: 15.3962 
 
 Surface and Volume Properties
  Accessible surface: 630.171  Positive charged surface: 357.612  Negative charged surface: 272.559  Volume: 345.125
  Hydrophobic surface: 428.24  Hydrophilic surface: 201.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.