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MMsINC code: MMs02998132

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₆S

SMILES:

Clc1ccc(NS(=O)(=O)c2cc(cc(c2)C(O)=O)C(O)=O)cc1N

InChI:

InChI=1/C14H11ClN2O6S/c15-11-2-1-9(6-12(11)16)17-24(22,23)10-4-7(13(18)19)3-8(5-10)14(20)21/h1-6,17H,16H2,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2641 kcal/mol

Physical Properties
Molecular Weight: 370.769 g/mol	logS: -3.44069	SlogP: 2.1194	Reactive groups: 0

Topological Properties
Globularity: 0.269743	Sterimol/B1: 3.36777	Sterimol/B2: 4.71983	Sterimol/B3: 5.99575
Sterimol/B4: 6.27658	Sterimol/L: 13.9121

Surface and Volume Properties
Accessible surface: 543.069	Positive charged surface: 262.72	Negative charged surface: 280.349	Volume: 287.625
Hydrophobic surface: 217.981	Hydrophilic surface: 325.088

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02998133
PUBCHEM-ZINC03129732