MMsINC Database Search


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MMsINC code: MMs00014113

Type: Ionized
Formula: C₈H₃O₇S-3

SMILES:

S(=O)(=O)([O-])c1cc(cc(c1)C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C8H6O7S/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15/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)=67.6162 kcal/mol

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

Topological Properties
Globularity: 0.0371771	Sterimol/B1: 2.53925	Sterimol/B2: 3.22872	Sterimol/B3: 5.42753
Sterimol/B4: 5.4301	Sterimol/L: 9.88917

Surface and Volume Properties
Accessible surface: 371.794	Positive charged surface: 78.8806	Negative charged surface: 292.914	Volume: 169
Hydrophobic surface: 81.5439	Hydrophilic surface: 290.2501

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:

MMs00014112
ACROSORGANICS-ZINC02539631