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MMsINC code: MMs03217260

Type: Neutral
Formula: C₁₆H₁₃NO₇S₂

SMILES:

S(O)(=O)(=O)c1cc(O)c2cc(Nc3cc(S(O)(=O)=O)ccc3)ccc2c1

InChI:

InChI=1/C16H13NO7S2/c18-16-9-14(26(22,23)24)6-10-4-5-12(8-15(10)16)17-11-2-1-3-13(7-11)25(19,20)21/h1-9,17-18H,(H,19,20,21)(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6391 kcal/mol

Physical Properties
Molecular Weight: 395.412 g/mol	logS: -4.62127	SlogP: 1.651	Reactive groups: 0

Topological Properties
Globularity: 0.0756508	Sterimol/B1: 2.77466	Sterimol/B2: 4.54608	Sterimol/B3: 5.14011
Sterimol/B4: 6.12793	Sterimol/L: 15.9815

Surface and Volume Properties
Accessible surface: 563.384	Positive charged surface: 251.56	Negative charged surface: 303.177	Volume: 307.625
Hydrophobic surface: 275.712	Hydrophilic surface: 287.672

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 7	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

MMs03217261
PUBCHEM-ZINC05161796