MMsINC Database Search


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MMsINC code: MMs00388065

Type: Neutral
Formula: C₂₀H₂₅N₃O₃S

SMILES:

s1cccc1C(=O)NCC(=O)N(CC(=O)NC(C)(C)C)c1ccccc1C

InChI:

InChI=1/C20H25N3O3S/c1-14-8-5-6-9-15(14)23(13-17(24)22-20(2,3)4)18(25)12-21-19(26)16-10-7-11-27-16/h5-11H,12-13H2,1-4H3,(H,21,26)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.567 kcal/mol

Physical Properties
Molecular Weight: 387.504 g/mol	logS: -4.54279	SlogP: 2.73422	Reactive groups: 0

Topological Properties
Globularity: 0.11353	Sterimol/B1: 2.01991	Sterimol/B2: 3.72791	Sterimol/B3: 6.75913
Sterimol/B4: 8.94163	Sterimol/L: 17.5773

Surface and Volume Properties
Accessible surface: 672.168	Positive charged surface: 384.206	Negative charged surface: 287.962	Volume: 371.25
Hydrophobic surface: 527.472	Hydrophilic surface: 144.696

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.