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MMsINC code: MMs00366000

Type: Neutral
Formula: C₂₀H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1ccccc1OC)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C20H25N3O4S/c1-16(24)21-18-7-9-19(10-8-18)28(25,26)23-13-11-22(12-14-23)15-17-5-3-4-6-20(17)27-2/h3-10H,11-15H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.727 kcal/mol

Physical Properties
Molecular Weight: 403.503 g/mol	logS: -3.3729	SlogP: 2.4265	Reactive groups: 0

Topological Properties
Globularity: 0.10317	Sterimol/B1: 2.71698	Sterimol/B2: 4.34863	Sterimol/B3: 5.04395
Sterimol/B4: 7.46923	Sterimol/L: 18.396

Surface and Volume Properties
Accessible surface: 669.707	Positive charged surface: 456.675	Negative charged surface: 213.033	Volume: 374.75
Hydrophobic surface: 557.201	Hydrophilic surface: 112.506

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00366001
ASINEX-ZINC04724748