MMsINC Database Search


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

MMsINC code: MMs02305782

Type: Neutral
Formula: C₁₀H₉NO₆S₂

SMILES:

S(O)(=O)(=O)c1cc(N)c2cc(S(O)(=O)=O)ccc2c1

InChI:

InChI=1/C10H9NO6S2/c11-10-5-8(19(15,16)17)3-6-1-2-7(4-9(6)10)18(12,13)14/h1-5H,11H2,(H,12,13,14)(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4013 kcal/mol

Physical Properties
Molecular Weight: 303.315 g/mol	logS: -3.08378	SlogP: -0.216	Reactive groups: 0

Topological Properties
Globularity: 0.0307704	Sterimol/B1: 2.50866	Sterimol/B2: 2.84399	Sterimol/B3: 2.87307
Sterimol/B4: 6.80491	Sterimol/L: 14.0459

Surface and Volume Properties
Accessible surface: 449.998	Positive charged surface: 176.33	Negative charged surface: 262.598	Volume: 220.5
Hydrophobic surface: 157.451	Hydrophilic surface: 292.547

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02305783
NCID-ZINC01669729