MMsINC Database Search


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MMsINC code: MMs00679528

Type: Neutral
Formula: C₂₂H₂₀ClNO₂S

SMILES:

Clc1ccc(SCCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1

InChI:

InChI=1/C22H20ClNO2S/c23-18-6-12-21(13-7-18)27-15-14-22(25)24-19-8-10-20(11-9-19)26-16-17-4-2-1-3-5-17/h1-13H,14-16H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4715 kcal/mol

Physical Properties
Molecular Weight: 397.926 g/mol	logS: -6.8372	SlogP: 6.3063	Reactive groups: 0

Topological Properties
Globularity: 0.0174343	Sterimol/B1: 3.21822	Sterimol/B2: 3.57876	Sterimol/B3: 3.93902
Sterimol/B4: 6.11343	Sterimol/L: 23.1743

Surface and Volume Properties
Accessible surface: 712.547	Positive charged surface: 365.568	Negative charged surface: 346.979	Volume: 376.875
Hydrophobic surface: 626.091	Hydrophilic surface: 86.456

Pharmacophoric Properties
Hydrogen bond donors: 1	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.