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MMsINC code: MMs02589711

Type: Ionized
Formula: C₁₂H₁₃N₂O₅S₂-

SMILES:

S(=O)(=O)(N)c1c2c(cc(S(=O)([O-])=[NH])cc2)ccc1OCC

InChI:

InChI=1/C12H13N2O5S2/c1-2-19-11-6-3-8-7-9(20(13,15)16)4-5-10(8)12(11)21(14,17)18/h3-7H,2H2,1H3,(H3-,13,14,15,16,17,18)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.1022 kcal/mol

Physical Properties
Molecular Weight: 329.377 g/mol	logS: -4.11796	SlogP: 0.8575	Reactive groups: 0

Topological Properties
Globularity: 0.0369775	Sterimol/B1: 3.05295	Sterimol/B2: 3.55104	Sterimol/B3: 3.79252
Sterimol/B4: 5.57861	Sterimol/L: 15.3187

Surface and Volume Properties
Accessible surface: 499.665	Positive charged surface: 223.025	Negative charged surface: 266.558	Volume: 262.125
Hydrophobic surface: 269.271	Hydrophilic surface: 230.394

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02589710
OTAVA-ZINC05234711