MMsINC Database Search


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MMsINC code: MMs00921552

Type: Ionized
Formula: C₇H₅O₄S₂-

SMILES:

s1c2c(cc1C(=O)[O-])CS(=O)(=O)C2

InChI:

InChI=1/C7H6O4S2/c8-7(9)5-1-4-2-13(10,11)3-6(4)12-5/h1H,2-3H2,(H,8,9)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4706 kcal/mol

Physical Properties
Molecular Weight: 217.245 g/mol	logS: -1.78145	SlogP: 0.0728	Reactive groups: 0

Topological Properties
Globularity: 0.0635629	Sterimol/B1: 2.58249	Sterimol/B2: 3.07304	Sterimol/B3: 3.07374
Sterimol/B4: 4.76621	Sterimol/L: 11.1404

Surface and Volume Properties
Accessible surface: 348.395	Positive charged surface: 136.691	Negative charged surface: 211.704	Volume: 155.75
Hydrophobic surface: 178.783	Hydrophilic surface: 169.612

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

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Parent related molecule:

MMs00921551
CHEMDIV-ZINC03913686