MMsINC Database Search


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MMsINC code: MMs00889214

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S₂

SMILES:

s1c2c(CCCCC2)c(C(=O)Nc2ccc(OC)cc2)c1NCc1sccc1

InChI:

InChI=1/C22H24N2O2S2/c1-26-16-11-9-15(10-12-16)24-21(25)20-18-7-3-2-4-8-19(18)28-22(20)23-14-17-6-5-13-27-17/h5-6,9-13,23H,2-4,7-8,14H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.884 kcal/mol

Physical Properties
Molecular Weight: 412.578 g/mol	logS: -6.34532	SlogP: 6.21784	Reactive groups: 0

Topological Properties
Globularity: 0.0723713	Sterimol/B1: 2.47678	Sterimol/B2: 2.5141	Sterimol/B3: 4.71425
Sterimol/B4: 10.8446	Sterimol/L: 16.4286

Surface and Volume Properties
Accessible surface: 693.673	Positive charged surface: 432.737	Negative charged surface: 260.936	Volume: 386.875
Hydrophobic surface: 639.716	Hydrophilic surface: 53.957

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.