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MMsINC code: MMs01202454

Type: Neutral
Formula: C₂₀H₂₆N₂O₅S

SMILES:

S(Oc1ccc(cc1)CN(C(C)C)C(=O)NCC)(=O)(=O)c1ccc(OC)cc1

InChI:

InChI=1/C20H26N2O5S/c1-5-21-20(23)22(15(2)3)14-16-6-8-18(9-7-16)27-28(24,25)19-12-10-17(26-4)11-13-19/h6-13,15H,5,14H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8343 kcal/mol

Physical Properties
Molecular Weight: 406.503 g/mol	logS: -4.39558	SlogP: 3.6692	Reactive groups: 0

Topological Properties
Globularity: 0.0965173	Sterimol/B1: 2.30497	Sterimol/B2: 2.99187	Sterimol/B3: 5.73359
Sterimol/B4: 8.10352	Sterimol/L: 15.8858

Surface and Volume Properties
Accessible surface: 657.498	Positive charged surface: 421.889	Negative charged surface: 235.609	Volume: 378.25
Hydrophobic surface: 485.722	Hydrophilic surface: 171.776

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: no related molecules available.