MMsINC Database Search


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MMsINC code: MMs02311108

Type: Ionized
Formula: C₁₃H₉O₄S-

SMILES:

S(=O)(=O)(c1cc(ccc1)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C13H10O4S/c14-13(15)10-5-4-8-12(9-10)18(16,17)11-6-2-1-3-7-11/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)=52.7967 kcal/mol

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

Topological Properties
Globularity: 0.128231	Sterimol/B1: 2.1004	Sterimol/B2: 3.79504	Sterimol/B3: 4.89229
Sterimol/B4: 5.4432	Sterimol/L: 13.1488

Surface and Volume Properties
Accessible surface: 448.777	Positive charged surface: 178.183	Negative charged surface: 270.594	Volume: 226.125
Hydrophobic surface: 300.542	Hydrophilic surface: 148.235

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:

MMs02311107
NCID-ZINC01675828