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MMsINC code: MMs02306355

Type: Ionized
Formula: C₁₆H₁₃N₂O₅S₂-

SMILES:

S(=O)(=O)(Nc1c2c(cccc2)c(S(=O)(=O)[O-])cc1)c1ccc(N)cc1

InChI:

InChI=1/C16H14N2O5S2/c17-11-5-7-12(8-6-11)24(19,20)18-15-9-10-16(25(21,22)23)14-4-2-1-3-13(14)15/h1-10,18H,17H2,(H,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0539 kcal/mol

Physical Properties
Molecular Weight: 377.421 g/mol	logS: -4.76707	SlogP: 2.1269	Reactive groups: 0

Topological Properties
Globularity: 0.280616	Sterimol/B1: 2.16753	Sterimol/B2: 3.23982	Sterimol/B3: 6.37124
Sterimol/B4: 7.17235	Sterimol/L: 13.2462

Surface and Volume Properties
Accessible surface: 531.174	Positive charged surface: 234.7	Negative charged surface: 291.305	Volume: 306.125
Hydrophobic surface: 281.641	Hydrophilic surface: 249.533

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

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Parent related molecule:

MMs02306354
NCID-ZINC01670310