MMsINC Database Search


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MMsINC code: MMs00379637

Type: Neutral
Formula: C₂₂H₂₂N₂OS

SMILES:

S(CC(=O)N1CCc2c(C1)cccc2)c1nc2c(cc1CC)cccc2

InChI:

InChI=1/C22H22N2OS/c1-2-16-13-18-8-5-6-10-20(18)23-22(16)26-15-21(25)24-12-11-17-7-3-4-9-19(17)14-24/h3-10,13H,2,11-12,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6483 kcal/mol

Physical Properties
Molecular Weight: 362.497 g/mol	logS: -6.00012	SlogP: 4.74054	Reactive groups: 0

Topological Properties
Globularity: 0.0347404	Sterimol/B1: 2.52141	Sterimol/B2: 3.10763	Sterimol/B3: 3.42347
Sterimol/B4: 9.5802	Sterimol/L: 16.4855

Surface and Volume Properties
Accessible surface: 637.184	Positive charged surface: 388.815	Negative charged surface: 242.692	Volume: 357.75
Hydrophobic surface: 545.358	Hydrophilic surface: 91.826

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.