MMsINC Database Search


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

MMsINC code: MMs02438877

Type: Ionized
Formula: C₁₀H₆O₅S₂-2

SMILES:

S(=O)([O-])c1cc2cc(S(=O)[O-])ccc2cc1O

InChI:

InChI=1/C10H8O5S2/c11-9-4-6-1-2-8(16(12)13)3-7(6)5-10(9)17(14)15/h1-5,11H,(H,12,13)(H,14,15)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8013 kcal/mol

Physical Properties
Molecular Weight: 270.285 g/mol	logS: -3.44295	SlogP: 1.0214	Reactive groups: 0

Topological Properties
Globularity: 0.0284206	Sterimol/B1: 2.56993	Sterimol/B2: 2.98024	Sterimol/B3: 3.24103
Sterimol/B4: 5.42136	Sterimol/L: 13.1019

Surface and Volume Properties
Accessible surface: 408.844	Positive charged surface: 167.195	Negative charged surface: 232.205	Volume: 201.5
Hydrophobic surface: 241.152	Hydrophilic surface: 167.692

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs02438876
NCID-ZINC05085504