MMsINC Database Search


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MMsINC code: MMs00280797

Type: Neutral
Formula: C₂₂H₂₅ClN₂O₂S

SMILES:

Clc1ccccc1C(=O)Nc1sc2c(CCCCC2)c1C(=O)N1CCCCC1

InChI:

InChI=1/C22H25ClN2O2S/c23-17-11-6-5-9-15(17)20(26)24-21-19(22(27)25-13-7-2-8-14-25)16-10-3-1-4-12-18(16)28-21/h5-6,9,11H,1-4,7-8,10,12-14H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.974 kcal/mol

Physical Properties
Molecular Weight: 416.973 g/mol	logS: -6.45249	SlogP: 5.54874	Reactive groups: 0

Topological Properties
Globularity: 0.0812444	Sterimol/B1: 3.51199	Sterimol/B2: 4.71286	Sterimol/B3: 6.15977
Sterimol/B4: 6.3146	Sterimol/L: 16.5965

Surface and Volume Properties
Accessible surface: 645.539	Positive charged surface: 398.542	Negative charged surface: 246.997	Volume: 385.25
Hydrophobic surface: 599.464	Hydrophilic surface: 46.075

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.