MMsINC Database Search


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MMsINC code: MMs01059331

Type: Neutral
Formula: C₂₀H₂₇N₃O₄S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1cc2c(n(cc2)CC(=O)N2CCOCC2)cc1

InChI:

InChI=1/C20H27N3O4S/c24-20(21-11-13-27-14-12-21)16-22-10-7-17-15-18(5-6-19(17)22)28(25,26)23-8-3-1-2-4-9-23/h5-7,10,15H,1-4,8-9,11-14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2871 kcal/mol

Physical Properties
Molecular Weight: 405.519 g/mol	logS: -2.79633	SlogP: 2.3312	Reactive groups: 0

Topological Properties
Globularity: 0.045976	Sterimol/B1: 3.46568	Sterimol/B2: 3.5791	Sterimol/B3: 4.24493
Sterimol/B4: 6.32539	Sterimol/L: 19.2498

Surface and Volume Properties
Accessible surface: 646.659	Positive charged surface: 451.243	Negative charged surface: 189.887	Volume: 376.625
Hydrophobic surface: 550.165	Hydrophilic surface: 96.494

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.