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MMsINC code: MMs01538150

Type: Ionized
Formula: C₁₂H₁₀ClN₂O₄S₂-

SMILES:

Clc1cc(S(=O)(=O)Nc2cc(S(=O)([O-])=[NH])ccc2)ccc1

InChI:

InChI=1/C12H10ClN2O4S2/c13-9-3-1-6-12(7-9)21(18,19)15-10-4-2-5-11(8-10)20(14,16)17/h1-8,15H,(H-,14,16,17)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.729 kcal/mol

Physical Properties
Molecular Weight: 345.807 g/mol	logS: -4.03201	SlogP: 2.1124	Reactive groups: 0

Topological Properties
Globularity: 0.352446	Sterimol/B1: 3.1558	Sterimol/B2: 4.15851	Sterimol/B3: 5.45519
Sterimol/B4: 6.56995	Sterimol/L: 10.9488

Surface and Volume Properties
Accessible surface: 477.195	Positive charged surface: 173.239	Negative charged surface: 303.956	Volume: 267.75
Hydrophobic surface: 297.153	Hydrophilic surface: 180.042

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:

MMs01538149
ENAMINE-ZINC04297072