MMsINC Database Search


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MMsINC code: MMs02657567

Type: Ionized
Formula: C₁₁H₉N₂O₄S₂-

SMILES:

S(=O)(=O)(c1ccccc1)c1ncc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C11H9N2O4S2/c12-19(16,17)10-6-7-11(13-8-10)18(14,15)9-4-2-1-3-5-9/h1-8H,(H-,12,16,17)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4632 kcal/mol

Physical Properties
Molecular Weight: 297.335 g/mol	logS: -2.65355	SlogP: 0.886	Reactive groups: 0

Topological Properties
Globularity: 0.115341	Sterimol/B1: 3.23534	Sterimol/B2: 3.45733	Sterimol/B3: 4.46416
Sterimol/B4: 5.78163	Sterimol/L: 13.9025

Surface and Volume Properties
Accessible surface: 471.253	Positive charged surface: 195.951	Negative charged surface: 275.302	Volume: 236
Hydrophobic surface: 301.111	Hydrophilic surface: 170.142

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02657566
PUBCHEM-ZINC00335061