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MMsINC code: MMs03494863

Type: Neutral
Formula: C₉H₈O₆S

SMILES:

S(=O)(=O)(C)c1cc(cc(c1)C(O)=O)C(O)=O

InChI:

InChI=1/C9H8O6S/c1-16(14,15)7-3-5(8(10)11)2-6(4-7)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7858 kcal/mol

Physical Properties
Molecular Weight: 244.223 g/mol	logS: -1.46437	SlogP: 0.4865	Reactive groups: 0

Topological Properties
Globularity: 0.077397	Sterimol/B1: 2.0272	Sterimol/B2: 4.12156	Sterimol/B3: 5.28319
Sterimol/B4: 5.28365	Sterimol/L: 10.9371

Surface and Volume Properties
Accessible surface: 404.702	Positive charged surface: 194.896	Negative charged surface: 209.805	Volume: 191.25
Hydrophobic surface: 144.594	Hydrophilic surface: 260.108

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03494864
PUBCHEM-ZINC06019553