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MMsINC code: MMs00939334

Type: Ionized
Formula: C₁₄H₉NO₄S-2

SMILES:

S(c1ccccc1C(=O)[O-])c1ccc(cc1N)C(=O)[O-]

InChI:

InChI=1/C14H11NO4S/c15-10-7-8(13(16)17)5-6-12(10)20-11-4-2-1-3-9(11)14(18)19/h1-7H,15H2,(H,16,17)(H,18,19)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5645 kcal/mol

Physical Properties
Molecular Weight: 287.295 g/mol	logS: -4.41072	SlogP: 0.147	Reactive groups: 0

Topological Properties
Globularity: 0.101715	Sterimol/B1: 2.42679	Sterimol/B2: 3.40306	Sterimol/B3: 5.22601
Sterimol/B4: 5.73495	Sterimol/L: 13.1877

Surface and Volume Properties
Accessible surface: 470.306	Positive charged surface: 193.658	Negative charged surface: 276.649	Volume: 245.125
Hydrophobic surface: 247.793	Hydrophilic surface: 222.513

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs00939333
CHEMDIV-ZINC04636477