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MMsINC code: MMs00929448

Type: Ionized
Formula: C₁₃H₁₂ClN₂O₄S₂-

SMILES:

Clc1ccc(S(=O)(=O)Nc2cc(S(=O)([O-])=[NH])ccc2C)cc1

InChI:

InChI=1/C13H12ClN2O4S2/c1-9-2-5-12(21(15,17)18)8-13(9)16-22(19,20)11-6-3-10(14)4-7-11/h2-8,16H,1H3,(H-,15,17,18)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4043 kcal/mol

Physical Properties
Molecular Weight: 359.834 g/mol	logS: -4.19248	SlogP: 2.42082	Reactive groups: 0

Topological Properties
Globularity: 0.336818	Sterimol/B1: 2.32679	Sterimol/B2: 4.18134	Sterimol/B3: 5.64889
Sterimol/B4: 7.45494	Sterimol/L: 13.012

Surface and Volume Properties
Accessible surface: 509.827	Positive charged surface: 176.208	Negative charged surface: 333.618	Volume: 285
Hydrophobic surface: 325.264	Hydrophilic surface: 184.563

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:

MMs00929447
CHEMDIV-ZINC04147637