MMsINC Database Search


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MMsINC code: MMs01325861

Type: Neutral
Formula: C₂₂H₁₆ClN₃O₆S

SMILES:

Clc1ccccc1NS(=O)(=O)c1cc(C(OCC(=O)Nc2cc(ccc2)C#N)=O)c(O)cc1

InChI:

InChI=1/C22H16ClN3O6S/c23-18-6-1-2-7-19(18)26-33(30,31)16-8-9-20(27)17(11-16)22(29)32-13-21(28)25-15-5-3-4-14(10-15)12-24/h1-11,26-27H,13H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.072 kcal/mol

Physical Properties
Molecular Weight: 485.904 g/mol	logS: -6.14815	SlogP: 3.51358	Reactive groups: 0

Topological Properties
Globularity: 0.119301	Sterimol/B1: 2.58745	Sterimol/B2: 4.11852	Sterimol/B3: 6.05466
Sterimol/B4: 8.66694	Sterimol/L: 16.4738

Surface and Volume Properties
Accessible surface: 712.155	Positive charged surface: 351.451	Negative charged surface: 360.704	Volume: 402.25
Hydrophobic surface: 447.601	Hydrophilic surface: 264.554

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.