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MMsINC code: MMs01687027

Type: Neutral
Formula: C₁₃H₁₁ClN₂O₆S₂

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N)cc2)cc1C(O)=O

InChI:

InChI=1/C13H11ClN2O6S2/c14-12-6-5-10(7-11(12)13(17)18)24(21,22)16-8-1-3-9(4-2-8)23(15,19)20/h1-7,16H,(H,17,18)(H2,15,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0765 kcal/mol

Physical Properties
Molecular Weight: 390.824 g/mol	logS: -3.97702	SlogP: 1.4864	Reactive groups: 0

Topological Properties
Globularity: 0.154034	Sterimol/B1: 2.4081	Sterimol/B2: 4.36672	Sterimol/B3: 5.31347
Sterimol/B4: 6.07388	Sterimol/L: 15.2494

Surface and Volume Properties
Accessible surface: 550.597	Positive charged surface: 243.361	Negative charged surface: 307.236	Volume: 288.75
Hydrophobic surface: 250.474	Hydrophilic surface: 300.123

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01687028
ENAMINE-ZINC06623374