MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00187887

Type: Neutral
Formula: C₂₁H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)c2ccc(cc2)C(C)(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.364 kcal/mol

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -5.57949	SlogP: 3.2573	Reactive groups: 0

Topological Properties
Globularity: 0.0329335	Sterimol/B1: 3.14921	Sterimol/B2: 3.85706	Sterimol/B3: 3.86723
Sterimol/B4: 4.80864	Sterimol/L: 20.4048

Surface and Volume Properties
Accessible surface: 669.023	Positive charged surface: 426.926	Negative charged surface: 242.097	Volume: 379.625
Hydrophobic surface: 512.587	Hydrophilic surface: 156.436

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.