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MMsINC code: MMs00333635

Type: Neutral
Formula: C₂₀H₂₅N₃O₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)N1CCN(CC1)c1ccc(OC)cc1)CC

InChI:

InChI=1/C20H25N3O4S/c1-3-28(25,26)21-17-6-4-16(5-7-17)20(24)23-14-12-22(13-15-23)18-8-10-19(27-2)11-9-18/h4-11,21H,3,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.574 kcal/mol

Physical Properties
Molecular Weight: 403.503 g/mol	logS: -3.51118	SlogP: 2.4192	Reactive groups: 0

Topological Properties
Globularity: 0.0751959	Sterimol/B1: 2.16337	Sterimol/B2: 3.29658	Sterimol/B3: 4.5681
Sterimol/B4: 9.18267	Sterimol/L: 18.9485

Surface and Volume Properties
Accessible surface: 667.93	Positive charged surface: 441.106	Negative charged surface: 226.823	Volume: 368.625
Hydrophobic surface: 508.522	Hydrophilic surface: 159.408

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

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Ions/Tautomers related molecules: no related molecules available.