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MMsINC code: MMs00210149

Type: Neutral
Formula: C₁₉H₂₂ClN₃O₄S

SMILES:

Clc1ccc(NC(=O)CN2CCOCC2)cc1NS(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C19H22ClN3O4S/c1-14-2-5-16(6-3-14)28(25,26)22-18-12-15(4-7-17(18)20)21-19(24)13-23-8-10-27-11-9-23/h2-7,12,22H,8-11,13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.398 kcal/mol

Physical Properties
Molecular Weight: 423.921 g/mol	logS: -4.64639	SlogP: 2.71992	Reactive groups: 0

Topological Properties
Globularity: 0.0881623	Sterimol/B1: 2.1521	Sterimol/B2: 3.51957	Sterimol/B3: 5.53398
Sterimol/B4: 8.96239	Sterimol/L: 17.8036

Surface and Volume Properties
Accessible surface: 664.617	Positive charged surface: 399.401	Negative charged surface: 265.216	Volume: 370.125
Hydrophobic surface: 534.986	Hydrophilic surface: 129.631

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00210150
ASINEX-ZINC00892308