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MMsINC code: MMs03534936

Type: Neutral
Formula: C₁₆H₁₂N₂O₈S₂

SMILES:

S(=O)(=O)(Nc1c2c(cccc2)c(S(O)(=O)=O)cc1O)c1cc([N+](=O)[O-])c
cc1

InChI:

InChI=1/C16H12N2O8S2/c19-14-9-15(28(24,25)26)12-6-1-2-7-13(12)16(14)17-27(22,23)11-5-3-4-10(8-11)18(20)21/h1-9,17,19H,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0819 kcal/mol

Physical Properties
Molecular Weight: 424.41 g/mol	logS: -5.40295	SlogP: 1.9354	Reactive groups: 0

Topological Properties
Globularity: 0.410472	Sterimol/B1: 2.5117	Sterimol/B2: 3.36088	Sterimol/B3: 7.08685
Sterimol/B4: 8.04128	Sterimol/L: 13.4054

Surface and Volume Properties
Accessible surface: 551.423	Positive charged surface: 222.437	Negative charged surface: 323.967	Volume: 319.875
Hydrophobic surface: 259.438	Hydrophilic surface: 291.985

Pharmacophoric Properties
Hydrogen bond donors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03534937
PUBCHEM-ZINC06089030