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MMsINC code: MMs00255672

Type: Neutral
Formula: C₁₀H₉NO₆S₂

SMILES:

S(O)(=O)(=O)c1cc(S(O)(=O)=O)cc2c1ccc(N)c2

InChI:

InChI=1/C10H9NO6S2/c11-7-1-2-9-6(3-7)4-8(18(12,13)14)5-10(9)19(15,16)17/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)=38.716 kcal/mol

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

Topological Properties
Globularity: 0.038141	Sterimol/B1: 2.83085	Sterimol/B2: 3.22843	Sterimol/B3: 5.05642
Sterimol/B4: 5.48309	Sterimol/L: 12.4395

Surface and Volume Properties
Accessible surface: 446.765	Positive charged surface: 184.351	Negative charged surface: 251.342	Volume: 220.375
Hydrophobic surface: 154.312	Hydrophilic surface: 292.453

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

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Ions/Tautomers related molecules

MMs00255673
ASINEX-ZINC01673030