MMsINC Database Search


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MMsINC code: MMs00109936

Type: Ionized
Formula: C₁₃H₉O₄S-

SMILES:

S(=O)(=O)(c1ccc(cc1)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C13H10O4S/c14-13(15)10-6-8-12(9-7-10)18(16,17)11-4-2-1-3-5-11/h1-9H,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9471 kcal/mol

Physical Properties
Molecular Weight: 261.277 g/mol	logS: -3.57928	SlogP: 0.8829	Reactive groups: 0

Topological Properties
Globularity: 0.126639	Sterimol/B1: 2.17036	Sterimol/B2: 3.63842	Sterimol/B3: 3.66625
Sterimol/B4: 5.49748	Sterimol/L: 13.5195

Surface and Volume Properties
Accessible surface: 445.946	Positive charged surface: 176.011	Negative charged surface: 269.935	Volume: 225.125
Hydrophobic surface: 297.921	Hydrophilic surface: 148.025

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs00109935
ASINEX-ZINC00289040