MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02860520

Type: Ionized
Formula: C₇H₇O₅S-

SMILES:

S(Oc1ccccc1OC)(=O)(=O)[O-]

InChI:

InChI=1/C7H8O5S/c1-11-6-4-2-3-5-7(6)12-13(8,9)10/h2-5H,1H3,(H,8,9,10)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0183 kcal/mol

Physical Properties
Molecular Weight: 203.194 g/mol	logS: -1.68963	SlogP: 0.5342	Reactive groups: 0

Topological Properties
Globularity: 0.0455532	Sterimol/B1: 2.93837	Sterimol/B2: 3.03842	Sterimol/B3: 3.04145
Sterimol/B4: 6.46277	Sterimol/L: 9.84367

Surface and Volume Properties
Accessible surface: 361.286	Positive charged surface: 175.948	Negative charged surface: 185.339	Volume: 158.25
Hydrophobic surface: 228.023	Hydrophilic surface: 133.263

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs02860519
PUBCHEM-ZINC02034201