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MMsINC code: MMs01604822

Type: Neutral
Formula: C₂₁H₂₃N₃O₂S

SMILES:

S(CC(=O)NCCC)c1ncc(n1-c1ccccc1OC)-c1ccccc1

InChI:

InChI=1/C21H23N3O2S/c1-3-13-22-20(25)15-27-21-23-14-18(16-9-5-4-6-10-16)24(21)17-11-7-8-12-19(17)26-2/h4-12,14H,3,13,15H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.067 kcal/mol

Physical Properties
Molecular Weight: 381.5 g/mol	logS: -6.47722	SlogP: 4.1662	Reactive groups: 0

Topological Properties
Globularity: 0.0681984	Sterimol/B1: 4.67094	Sterimol/B2: 5.2389	Sterimol/B3: 5.52705
Sterimol/B4: 5.8034	Sterimol/L: 20.0855

Surface and Volume Properties
Accessible surface: 678.713	Positive charged surface: 467.758	Negative charged surface: 210.955	Volume: 373.5
Hydrophobic surface: 563.729	Hydrophilic surface: 114.984

Pharmacophoric Properties
Hydrogen bond donors: 1	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.