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CHEMBRIDGE-ZINC04312071

 MMsINC code: MMs00767987
Type: Tautomer
Formula: C20H13N3O5S
SMILES:   s1ccnc1N1C(\C(=C(\O)/c2ccccc2)\C(=O)C1=O)c1ccc([N+](=O)[O-])
cc1
InChI:   InChI=1/C20H13N3O5S/c24-17(13-4-2-1-3-5-13)15-16(12-6-8-14(9-7-12)23(27)28)22(19(26)18(15)25)20-21-10-11-29-20/h1-11,16,24H/b17-15+/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.406 g/mol  logS: -5.94806  SlogP: 3.7731  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103043  Sterimol/B1: 3.35732  Sterimol/B2: 4.30051  Sterimol/B3: 5.58579
  Sterimol/B4: 7.02567  Sterimol/L: 15.8086 
 
 Surface and Volume Properties
  Accessible surface: 600.233  Positive charged surface: 280.007  Negative charged surface: 320.226  Volume: 341.875
  Hydrophobic surface: 417.38  Hydrophilic surface: 182.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00767984
CHEMBRIDGE-ZINC04312071