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MMsINC code: MMs01392238

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₄S

SMILES:

Clc1ccccc1COc1ccccc1C(=O)NCc1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C21H19ClN2O4S/c22-19-7-3-1-5-16(19)14-28-20-8-4-2-6-18(20)21(25)24-13-15-9-11-17(12-10-15)29(23,26)27/h1-12H,13-14H2,(H,24,25)(H2,23,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9267 kcal/mol

Physical Properties
Molecular Weight: 430.912 g/mol	logS: -6.07809	SlogP: 4.0292	Reactive groups: 0

Topological Properties
Globularity: 0.0260716	Sterimol/B1: 2.60816	Sterimol/B2: 3.60373	Sterimol/B3: 3.63442
Sterimol/B4: 9.62213	Sterimol/L: 20.283

Surface and Volume Properties
Accessible surface: 694.574	Positive charged surface: 342.69	Negative charged surface: 351.884	Volume: 377.25
Hydrophobic surface: 526.08	Hydrophilic surface: 168.494

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01392239
ENAMINE-ZINC03355151