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MMsINC code: MMs01603591

Type: Ionized
Formula: C₁₂H₁₁ClN₃O₄S₂-

SMILES:

Clc1ncc(S(=O)(=O)NCc2ccc(S(=O)([O-])=[NH])cc2)cc1

InChI:

InChI=1/C12H11ClN3O4S2/c13-12-6-5-11(8-15-12)22(19,20)16-7-9-1-3-10(4-2-9)21(14,17)18/h1-6,8,16H,7H2,(H-,14,17,18)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.47956 kcal/mol

Physical Properties
Molecular Weight: 360.822 g/mol	logS: -3.02917	SlogP: 1.4515	Reactive groups: 0

Topological Properties
Globularity: 0.07345	Sterimol/B1: 2.5678	Sterimol/B2: 4.32829	Sterimol/B3: 5.06165
Sterimol/B4: 5.20298	Sterimol/L: 14.7498

Surface and Volume Properties
Accessible surface: 537.751	Positive charged surface: 208.066	Negative charged surface: 329.686	Volume: 279.875
Hydrophobic surface: 320.36	Hydrophilic surface: 217.391

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01603590
ENAMINE-ZINC05262244