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MMsINC code: MMs01223493

Type: Ionized
Formula: C₉H₇NO₄S-2

SMILES:

S(CC(=O)[O-])c1ccc(N)cc1C(=O)[O-]

InChI:

InChI=1/C9H9NO4S/c10-5-1-2-7(15-4-8(11)12)6(3-5)9(13)14/h1-3H,4,10H2,(H,11,12)(H,13,14)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4902 kcal/mol

Physical Properties
Molecular Weight: 225.224 g/mol	logS: -2.6133	SlogP: -1.5257	Reactive groups: 0

Topological Properties
Globularity: 0.062287	Sterimol/B1: 2.54323	Sterimol/B2: 2.9886	Sterimol/B3: 3.09977
Sterimol/B4: 6.74808	Sterimol/L: 11.7169

Surface and Volume Properties
Accessible surface: 389.771	Positive charged surface: 167.381	Negative charged surface: 222.39	Volume: 185.375
Hydrophobic surface: 136.477	Hydrophilic surface: 253.294

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:

MMs01223492
ENAMINE-ZINC00086717