MMsINC Database Search


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MMsINC code: MMs01391865

Type: Neutral
Formula: C₂₀H₂₅N₃O₄S₂

SMILES:

s1c(ccc1S(=O)(=O)N1CCOCC1)CC(=O)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C20H25N3O4S2/c24-19(22-10-8-21(9-11-22)17-4-2-1-3-5-17)16-18-6-7-20(28-18)29(25,26)23-12-14-27-15-13-23/h1-7H,8-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.999 kcal/mol

Physical Properties
Molecular Weight: 435.569 g/mol	logS: -3.68005	SlogP: 1.66027	Reactive groups: 0

Topological Properties
Globularity: 0.0408265	Sterimol/B1: 2.58707	Sterimol/B2: 3.98646	Sterimol/B3: 4.12132
Sterimol/B4: 5.48904	Sterimol/L: 21.5708

Surface and Volume Properties
Accessible surface: 689.293	Positive charged surface: 454.537	Negative charged surface: 234.756	Volume: 389.625
Hydrophobic surface: 581.263	Hydrophilic surface: 108.03

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.