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MMsINC code: MMs02038465

Type: Neutral
Formula: C₂₁H₁₉ClN₂OS

SMILES:

Clc1ccc(cc1)C(=O)NCC(N1CCc2c1cccc2)c1sccc1

InChI:

InChI=1/C21H19ClN2OS/c22-17-9-7-16(8-10-17)21(25)23-14-19(20-6-3-13-26-20)24-12-11-15-4-1-2-5-18(15)24/h1-10,13,19H,11-12,14H2,(H,23,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.748 kcal/mol

Physical Properties
Molecular Weight: 382.915 g/mol	logS: -5.74549	SlogP: 5.03077	Reactive groups: 0

Topological Properties
Globularity: 0.158367	Sterimol/B1: 2.35566	Sterimol/B2: 3.76885	Sterimol/B3: 4.98317
Sterimol/B4: 8.00873	Sterimol/L: 16.7386

Surface and Volume Properties
Accessible surface: 602.43	Positive charged surface: 316.845	Negative charged surface: 285.586	Volume: 352.875
Hydrophobic surface: 556.21	Hydrophilic surface: 46.22

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.