MMsINC Database Search


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MMsINC code: MMs02080862

Type: Ionized
Formula: C₂₀H₂₆N₃O₂S₂+

SMILES:

s1c2c(CC[NH+](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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3884 kcal/mol

Physical Properties
Molecular Weight: 404.579 g/mol	logS: -5.63344	SlogP: 2.82867	Reactive groups: 0

Topological Properties
Globularity: 0.0979099	Sterimol/B1: 3.8645	Sterimol/B2: 3.96221	Sterimol/B3: 5.24591
Sterimol/B4: 7.76098	Sterimol/L: 18.9082

Surface and Volume Properties
Accessible surface: 680.52	Positive charged surface: 459.622	Negative charged surface: 220.898	Volume: 388.125
Hydrophobic surface: 485.115	Hydrophilic surface: 195.405

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02080861
IFLAB-ZINC05240792