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MMsINC code: MMs03538883

Type: Ionized
Formula: C₇H₅NO₅S-2

SMILES:

S(=O)(=O)([O-])Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C7H7NO5S/c9-7(10)5-1-3-6(4-2-5)8-14(11,12)13/h1-4,8H,(H,9,10)(H,11,12,13)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.86993 kcal/mol

Physical Properties
Molecular Weight: 215.185 g/mol	logS: -1.43361	SlogP: -1.0778	Reactive groups: 0

Topological Properties
Globularity: 0.027091	Sterimol/B1: 2.45525	Sterimol/B2: 2.71154	Sterimol/B3: 3.4059
Sterimol/B4: 4.87693	Sterimol/L: 12.4894

Surface and Volume Properties
Accessible surface: 361.617	Positive charged surface: 110.93	Negative charged surface: 250.687	Volume: 158.375
Hydrophobic surface: 132.735	Hydrophilic surface: 228.882

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 5	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:

MMs03538882
PUBCHEM-ZINC06092724