MMsINC Database Search


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MMsINC code: MMs00187664

Type: Neutral
Formula: C₂₁H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)N1CCOCC1)c1cc(C)c(cc1)C)C

InChI:

InChI=1/C21H26N2O4S/c1-16-4-9-20(14-17(16)2)23(28(3,25)26)15-18-5-7-19(8-6-18)21(24)22-10-12-27-13-11-22/h4-9,14H,10-13,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.637 kcal/mol

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -4.3458	SlogP: 3.00844	Reactive groups: 0

Topological Properties
Globularity: 0.132906	Sterimol/B1: 2.32068	Sterimol/B2: 3.97524	Sterimol/B3: 4.63892
Sterimol/B4: 9.15401	Sterimol/L: 16.1896

Surface and Volume Properties
Accessible surface: 660.065	Positive charged surface: 435.977	Negative charged surface: 224.088	Volume: 378.75
Hydrophobic surface: 559.414	Hydrophilic surface: 100.651

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.