MMsINC Database Search


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

MMsINC code: MMs01078990

Type: Ionized
Formula: C₁₀H₇O₄S-

SMILES:

S(=O)(=O)([O-])c1cc(O)c2c(c1)cccc2

InChI:

InChI=1/C10H8O4S/c11-10-6-8(15(12,13)14)5-7-3-1-2-4-9(7)10/h1-6,11H,(H,12,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3574 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -3.0224	SlogP: 1.4495	Reactive groups: 0

Topological Properties
Globularity: 0.0222349	Sterimol/B1: 2.5722	Sterimol/B2: 2.99712	Sterimol/B3: 3.23067
Sterimol/B4: 5.90068	Sterimol/L: 11.7551

Surface and Volume Properties
Accessible surface: 377.538	Positive charged surface: 147.453	Negative charged surface: 220.273	Volume: 179.5
Hydrophobic surface: 221.164	Hydrophilic surface: 156.374

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01078989
CHEMSTAR-ZINC01669722