MMsINC Database Search


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MMsINC code: MMs02521965

Type: Ionized
Formula: C₁₇H₁₂NO₅S-

SMILES:

S(=O)(=O)(Nc1cc(C(=O)[O-])c(O)cc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C17H13NO5S/c19-15-9-8-12(10-14(15)17(20)21)18-24(22,23)16-7-3-5-11-4-1-2-6-13(11)16/h1-10,18-19H,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1348 kcal/mol

Physical Properties
Molecular Weight: 342.351 g/mol	logS: -4.7925	SlogP: 1.7097	Reactive groups: 0

Topological Properties
Globularity: 0.361023	Sterimol/B1: 3.57498	Sterimol/B2: 3.67887	Sterimol/B3: 5.39264
Sterimol/B4: 7.16386	Sterimol/L: 12.0591

Surface and Volume Properties
Accessible surface: 503.574	Positive charged surface: 224.092	Negative charged surface: 273.61	Volume: 291
Hydrophobic surface: 313.962	Hydrophilic surface: 189.612

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02521964
NIH-ZINC00572784