MMsINC Database Search


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MMsINC code: MMs00534880

Type: Neutral
Formula: C₂₂H₂₆ClNO₂S

SMILES:

Clc1ccccc1OCCNC(=O)c1ccc(cc1)CSC1CCCCC1

InChI:

InChI=1/C22H26ClNO2S/c23-20-8-4-5-9-21(20)26-15-14-24-22(25)18-12-10-17(11-13-18)16-27-19-6-2-1-3-7-19/h4-5,8-13,19H,1-3,6-7,14-16H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5009 kcal/mol

Physical Properties
Molecular Weight: 403.974 g/mol	logS: -6.5466	SlogP: 5.9811	Reactive groups: 0

Topological Properties
Globularity: 0.0259446	Sterimol/B1: 2.25205	Sterimol/B2: 3.89609	Sterimol/B3: 5.21249
Sterimol/B4: 7.09647	Sterimol/L: 21.1541

Surface and Volume Properties
Accessible surface: 717.166	Positive charged surface: 438.175	Negative charged surface: 278.991	Volume: 390.625
Hydrophobic surface: 645.542	Hydrophilic surface: 71.624

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.