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MMsINC code: MMs00011237

Type: Ionized
Formula: C₈H₃O₇S-3

SMILES:

S(=O)(=O)([O-])c1cc(C(=O)[O-])c(cc1)C(=O)[O-]

InChI:

InChI=1/C8H6O7S/c9-7(10)5-2-1-4(16(13,14)15)3-6(5)8(11)12/h1-3H,(H,9,10)(H,11,12)(H,13,14,15)/p-3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3776 kcal/mol

Physical Properties
Molecular Weight: 243.171 g/mol	logS: -1.96617	SlogP: -2.6823	Reactive groups: 0

Topological Properties
Globularity: 0.0621325	Sterimol/B1: 2.7593	Sterimol/B2: 2.92144	Sterimol/B3: 3.1946
Sterimol/B4: 6.09746	Sterimol/L: 10.8262

Surface and Volume Properties
Accessible surface: 371.464	Positive charged surface: 76.639	Negative charged surface: 294.825	Volume: 169.125
Hydrophobic surface: 96.0321	Hydrophilic surface: 275.4319

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 7	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:

MMs00011236
ACROSORGANICS-ZINC01693949