MMsINC Database Search


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

MMsINC code: MMs02878278

Type: Neutral
Formula: C₁₀H₉NO₆S₂

SMILES:

S(O)(=O)(=O)c1cc(N)c2c(c1)cc(S(O)(=O)=O)cc2

InChI:

InChI=1/C10H9NO6S2/c11-10-5-8(19(15,16)17)4-6-3-7(18(12,13)14)1-2-9(6)10/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)=35.8863 kcal/mol

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

Topological Properties
Globularity: 0.0356827	Sterimol/B1: 2.6548	Sterimol/B2: 3.02664	Sterimol/B3: 3.82807
Sterimol/B4: 5.65054	Sterimol/L: 13.3879

Surface and Volume Properties
Accessible surface: 450.345	Positive charged surface: 177.847	Negative charged surface: 261.427	Volume: 220.5
Hydrophobic surface: 157.983	Hydrophilic surface: 292.362

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

MMs02878279
PUBCHEM-ZINC02163992