MMsINC Database Search


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MMsINC code: MMs01048936

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S

SMILES:

S(Cc1cc(ccc1)C)c1c2c(n(c1)CC(=O)N1CCOCC1)cccc2

InChI:

InChI=1/C22H24N2O2S/c1-17-5-4-6-18(13-17)16-27-21-14-24(20-8-3-2-7-19(20)21)15-22(25)23-9-11-26-12-10-23/h2-8,13-14H,9-12,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7128 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -5.19007	SlogP: 4.63362	Reactive groups: 0

Topological Properties
Globularity: 0.08475	Sterimol/B1: 2.35504	Sterimol/B2: 3.1572	Sterimol/B3: 5.93853
Sterimol/B4: 9.35916	Sterimol/L: 17.2216

Surface and Volume Properties
Accessible surface: 679.632	Positive charged surface: 441.388	Negative charged surface: 232.786	Volume: 375.25
Hydrophobic surface: 604.981	Hydrophilic surface: 74.651

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.