MMsINC Database Search


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MMsINC code: MMs02038424

Type: Neutral
Formula: C₂₁H₁₉ClN₂OS

SMILES:

Clc1ccccc1C(=O)NCC(N1CCc2c1cccc2)c1sccc1

InChI:

InChI=1/C21H19ClN2OS/c22-17-8-3-2-7-16(17)21(25)23-14-19(20-10-5-13-26-20)24-12-11-15-6-1-4-9-18(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)=152.818 kcal/mol

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

Topological Properties
Globularity: 0.162605	Sterimol/B1: 2.4832	Sterimol/B2: 4.22785	Sterimol/B3: 4.46041
Sterimol/B4: 10.7833	Sterimol/L: 14.1623

Surface and Volume Properties
Accessible surface: 603.447	Positive charged surface: 313.121	Negative charged surface: 290.327	Volume: 356
Hydrophobic surface: 575.881	Hydrophilic surface: 27.566

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.