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MMsINC code: MMs01417313

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₃S

SMILES:

Clc1ccc(cc1)CSCC(=O)Nc1ccccc1C(=O)NCc1occc1

InChI:

InChI=1/C21H19ClN2O3S/c22-16-9-7-15(8-10-16)13-28-14-20(25)24-19-6-2-1-5-18(19)21(26)23-12-17-4-3-11-27-17/h1-11H,12-14H2,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.924 kcal/mol

Physical Properties
Molecular Weight: 414.913 g/mol	logS: -6.74664	SlogP: 5.2677	Reactive groups: 0

Topological Properties
Globularity: 0.0279805	Sterimol/B1: 2.78267	Sterimol/B2: 3.44881	Sterimol/B3: 3.86302
Sterimol/B4: 7.56027	Sterimol/L: 23.3945

Surface and Volume Properties
Accessible surface: 712.621	Positive charged surface: 363.419	Negative charged surface: 349.202	Volume: 379
Hydrophobic surface: 595.773	Hydrophilic surface: 116.848

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.