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MMsINC code: MMs00638797

Type: Neutral
Formula: C₂₂H₂₀ClNOS

SMILES:

Clc1cc(ccc1)CCNC(=O)C(Sc1ccccc1)c1ccccc1

InChI:

InChI=1/C22H20ClNOS/c23-19-11-7-8-17(16-19)14-15-24-22(25)21(18-9-3-1-4-10-18)26-20-12-5-2-6-13-20/h1-13,16,21H,14-15H2,(H,24,25)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9013 kcal/mol

Physical Properties
Molecular Weight: 381.927 g/mol	logS: -6.91041	SlogP: 5.62777	Reactive groups: 0

Topological Properties
Globularity: 0.0947281	Sterimol/B1: 2.54863	Sterimol/B2: 3.60346	Sterimol/B3: 3.7304
Sterimol/B4: 11.9449	Sterimol/L: 15.0522

Surface and Volume Properties
Accessible surface: 665.962	Positive charged surface: 327.935	Negative charged surface: 338.027	Volume: 366.875
Hydrophobic surface: 615.162	Hydrophilic surface: 50.8

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.