MMsINC Database Search


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MMsINC code: MMs03033809

Type: Neutral
Formula: C₈H₈O₇S

SMILES:

S(Oc1ccc(cc1O)CC(O)=O)(O)(=O)=O

InChI:

InChI=1/C8H8O7S/c9-6-3-5(4-8(10)11)1-2-7(6)15-16(12,13)14/h1-3,9H,4H2,(H,10,11)(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6309 kcal/mol

Physical Properties
Molecular Weight: 248.211 g/mol	logS: -1.23665	SlogP: -0.36483	Reactive groups: 0

Topological Properties
Globularity: 0.0687683	Sterimol/B1: 2.62152	Sterimol/B2: 2.8279	Sterimol/B3: 3.36498
Sterimol/B4: 5.11605	Sterimol/L: 13.5261

Surface and Volume Properties
Accessible surface: 400.424	Positive charged surface: 209.095	Negative charged surface: 191.329	Volume: 182.875
Hydrophobic surface: 141.206	Hydrophilic surface: 259.218

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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

MMs03033810
PUBCHEM-ZINC03650360