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MMsINC code: MMs01935717

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂S

SMILES:

Clc1ncc(cc1)COc1ccc(cc1OC)CNCc1sccc1

InChI:

InChI=1/C19H19ClN2O2S/c1-23-18-9-14(10-21-12-16-3-2-8-25-16)4-6-17(18)24-13-15-5-7-19(20)22-11-15/h2-9,11,21H,10,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7903 kcal/mol

Physical Properties
Molecular Weight: 374.892 g/mol	logS: -4.35602	SlogP: 5.4731	Reactive groups: 0

Topological Properties
Globularity: 0.0782898	Sterimol/B1: 2.16869	Sterimol/B2: 3.2711	Sterimol/B3: 5.18147
Sterimol/B4: 8.0374	Sterimol/L: 20.3388

Surface and Volume Properties
Accessible surface: 673.435	Positive charged surface: 388.224	Negative charged surface: 285.211	Volume: 348.75
Hydrophobic surface: 608.714	Hydrophilic surface: 64.721

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01935718
IBS-ZINC05267284