MMsINC Database Search


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

MMsINC code: MMs02878243

Type: Neutral
Formula: C₈H₁₀O₅S

SMILES:

S(O)(=O)(=O)C(O)c1ccccc1OC

InChI:

InChI=1/C8H10O5S/c1-13-7-5-3-2-4-6(7)8(9)14(10,11)12/h2-5,8-9H,1H3,(H,10,11,12)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8968 kcal/mol

Physical Properties
Molecular Weight: 218.229 g/mol	logS: -1.10756	SlogP: 0.1037	Reactive groups: 0

Topological Properties
Globularity: 0.0827701	Sterimol/B1: 2.56463	Sterimol/B2: 3.41243	Sterimol/B3: 3.46739
Sterimol/B4: 6.80505	Sterimol/L: 10.9618

Surface and Volume Properties
Accessible surface: 384.474	Positive charged surface: 221.902	Negative charged surface: 162.572	Volume: 175.75
Hydrophobic surface: 229.899	Hydrophilic surface: 154.575

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

Ions/Tautomers related molecules

MMs02878244
PUBCHEM-ZINC02163880