MMsINC Database Search


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MMsINC code: MMs00272179

Type: Ionized
Formula: C₁₀H₉N₂O₅S₂-

SMILES:

S(=O)(=O)(N)c1c2c(cc(S(=O)([O-])=[NH])cc2O)ccc1

InChI:

InChI=1/C10H9N2O5S2/c11-18(14,15)7-4-6-2-1-3-9(19(12,16)17)10(6)8(13)5-7/h1-5H,(H4-,11,12,13,14,15,16,17)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.709297 kcal/mol

Physical Properties
Molecular Weight: 301.323 g/mol	logS: -3.37842	SlogP: 0.1644	Reactive groups: 0

Topological Properties
Globularity: 0.0788626	Sterimol/B1: 2.48904	Sterimol/B2: 3.04702	Sterimol/B3: 3.26341
Sterimol/B4: 6.88512	Sterimol/L: 13.0564

Surface and Volume Properties
Accessible surface: 434.254	Positive charged surface: 160.689	Negative charged surface: 263.961	Volume: 225.375
Hydrophobic surface: 194.86	Hydrophilic surface: 239.394

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs00272178
ASINEX-ZINC02473055