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MMsINC code: MMs01740202

Type: Ionized
Formula: C₁₁H₇O₃S₂-

SMILES:

s1c(ccc1CC(=O)[O-])C(=O)c1sccc1

InChI:

InChI=1/C11H8O3S2/c12-10(13)6-7-3-4-9(16-7)11(14)8-2-1-5-15-8/h1-5H,6H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4105 kcal/mol

Physical Properties
Molecular Weight: 251.306 g/mol	logS: -3.51527	SlogP: 1.33297	Reactive groups: 0

Topological Properties
Globularity: 0.0670995	Sterimol/B1: 2.94192	Sterimol/B2: 3.53987	Sterimol/B3: 3.62691
Sterimol/B4: 5.25728	Sterimol/L: 13.4266

Surface and Volume Properties
Accessible surface: 434.025	Positive charged surface: 161.025	Negative charged surface: 273	Volume: 209.125
Hydrophobic surface: 307.156	Hydrophilic surface: 126.869

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01740201
IBS-ZINC00497322