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MMsINC code: MMs01084336

Type: Ionized
Formula: C₁₈H₁₄NO₇S₂-

SMILES:

S(=O)(=O)([O-])c1cc(OS(=O)(=O)c2ccccc2)c2cc(NC(=O)C)ccc2c1

InChI:

InChI=1/C18H15NO7S2/c1-12(20)19-14-8-7-13-9-16(27(21,22)23)11-18(17(13)10-14)26-28(24,25)15-5-3-2-4-6-15/h2-11H,1H3,(H,19,20)(H,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9301 kcal/mol

Physical Properties
Molecular Weight: 420.442 g/mol	logS: -5.69113	SlogP: 2.47	Reactive groups: 0

Topological Properties
Globularity: 0.16211	Sterimol/B1: 3.48674	Sterimol/B2: 3.64522	Sterimol/B3: 5.34015
Sterimol/B4: 6.96498	Sterimol/L: 15.308

Surface and Volume Properties
Accessible surface: 593.8	Positive charged surface: 244.978	Negative charged surface: 343.523	Volume: 339.625
Hydrophobic surface: 361.974	Hydrophilic surface: 231.826

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 3	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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Parent related molecule:

MMs01084335
CHEMSTAR-ZINC03150558