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MMsINC code: MMs02080861

Type: Neutral
Formula: C₂₀H₂₅N₃O₂S₂

SMILES:

s1c2c(CCN(C2)CCC)c(C(=O)N)c1NC(=O)c1ccccc1SCC

InChI:

InChI=1/C20H25N3O2S2/c1-3-10-23-11-9-13-16(12-23)27-20(17(13)18(21)24)22-19(25)14-7-5-6-8-15(14)26-4-2/h5-8H,3-4,9-12H2,1-2H3,(H2,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7594 kcal/mol

Physical Properties
Molecular Weight: 403.571 g/mol	logS: -5.65783	SlogP: 4.24577	Reactive groups: 0

Topological Properties
Globularity: 0.0215707	Sterimol/B1: 2.78827	Sterimol/B2: 3.46274	Sterimol/B3: 3.58622
Sterimol/B4: 9.36259	Sterimol/L: 18.4867

Surface and Volume Properties
Accessible surface: 690.301	Positive charged surface: 458.214	Negative charged surface: 232.087	Volume: 377.375
Hydrophobic surface: 499.578	Hydrophilic surface: 190.723

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

MMs02080862
IFLAB-ZINC05240792