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PUBCHEM-ZINC01417266

 MMsINC code: MMs02803992
Type: Neutral
Formula: C19H16N2O6S
SMILES:   S1\C(=C/c2cc(OC)cc(OC)c2)\C(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=
O
InChI:   InChI=1/C19H16N2O6S/c1-26-15-7-13(8-16(10-15)27-2)9-17-18(22)20(19(23)28-17)11-12-3-5-14(6-4-12)21(24)25/h3-10H,11H2,1-2H3/b17-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.299 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: 0.0646248  Sterimol/B1: 2.40103  Sterimol/B2: 4.21858  Sterimol/B3: 4.61552
  Sterimol/B4: 7.02892  Sterimol/L: 18.0509 
 
 Surface and Volume Properties
  Accessible surface: 629.195  Positive charged surface: 353.244  Negative charged surface: 275.951  Volume: 344.5
  Hydrophobic surface: 423.592  Hydrophilic surface: 205.603
 
 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.