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MMsINC code: MMs01173931

Type: Neutral
Formula: C₂₀H₂₇N₃O₅S

SMILES:

S1CCN(C(=O)c2cc(OC)ccc2)C12CCN(CC2)C(=O)NCC(OCC)=O

InChI:

InChI=1/C20H27N3O5S/c1-3-28-17(24)14-21-19(26)22-9-7-20(8-10-22)23(11-12-29-20)18(25)15-5-4-6-16(13-15)27-2/h4-6,13H,3,7-12,14H2,1-2H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=241.611 kcal/mol

Physical Properties
Molecular Weight: 421.518 g/mol	logS: -3.86764	SlogP: 1.949	Reactive groups: 1

Topological Properties
Globularity: 0.068684	Sterimol/B1: 2.85995	Sterimol/B2: 4.92425	Sterimol/B3: 5.34273
Sterimol/B4: 8.23004	Sterimol/L: 18.7378

Surface and Volume Properties
Accessible surface: 686.031	Positive charged surface: 494.223	Negative charged surface: 191.808	Volume: 381.125
Hydrophobic surface: 522.2	Hydrophilic surface: 163.831

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.