MMsINC Database Search


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MMsINC code: MMs03348686

Type: Neutral
Formula: C₂₂H₂₂N₂OS

SMILES:

s1ccc(-c2ccccc2)c1C(=O)N(C1CCCCC1)c1ncccc1

InChI:

InChI=1/C22H22N2OS/c25-22(21-19(14-16-26-21)17-9-3-1-4-10-17)24(18-11-5-2-6-12-18)20-13-7-8-15-23-20/h1,3-4,7-10,13-16,18H,2,5-6,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=206.03 kcal/mol

Physical Properties
Molecular Weight: 362.497 g/mol	logS: -6.00619	SlogP: 5.7896	Reactive groups: 0

Topological Properties
Globularity: 0.193055	Sterimol/B1: 3.14657	Sterimol/B2: 4.66972	Sterimol/B3: 5.81185
Sterimol/B4: 7.84948	Sterimol/L: 13.6853

Surface and Volume Properties
Accessible surface: 571.074	Positive charged surface: 345.105	Negative charged surface: 225.969	Volume: 352.125
Hydrophobic surface: 544.48	Hydrophilic surface: 26.594

Pharmacophoric Properties
Hydrogen bond donors: 0	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.