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PUBCHEM-ZINC02871612

 MMsINC code: MMs02948920
Type: Neutral
Formula: C20H19N3O8S2
SMILES:   S(=O)(=O)(Nc1cc(OC)ccc1OC)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-]
)cc2)cc1
InChI:   InChI=1/C20H19N3O8S2/c1-30-16-7-12-20(31-2)19(13-16)22-33(28,29)17-8-3-14(4-9-17)21-32(26,27)18-10-5-15(6-11-18)23(24)25/h3-13,21-22H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.517 g/mol  logS: -5.59955  SlogP: 3.2136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137764  Sterimol/B1: 2.52194  Sterimol/B2: 5.02757  Sterimol/B3: 5.42116
  Sterimol/B4: 9.24689  Sterimol/L: 17.9143 
 
 Surface and Volume Properties
  Accessible surface: 705.831  Positive charged surface: 376.334  Negative charged surface: 329.497  Volume: 400.75
  Hydrophobic surface: 449.207  Hydrophilic surface: 256.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.