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MMsINC code: MMs02072666

Type: Ionized
Formula: C₂₀H₂₇N₄O₂S+

SMILES:

S1C=C(n2cc(nc12)-c1ccc(OC)cc1)CC(=O)NCC[NH+](CC)CC

InChI:

InChI=1/C20H26N4O2S/c1-4-23(5-2)11-10-21-19(25)12-16-14-27-20-22-18(13-24(16)20)15-6-8-17(26-3)9-7-15/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0931 kcal/mol

Physical Properties
Molecular Weight: 387.528 g/mol	logS: -4.42547	SlogP: 1.8938	Reactive groups: 0

Topological Properties
Globularity: 0.0789858	Sterimol/B1: 2.5713	Sterimol/B2: 4.33456	Sterimol/B3: 5.45514
Sterimol/B4: 8.70968	Sterimol/L: 18.3945

Surface and Volume Properties
Accessible surface: 706.124	Positive charged surface: 477.96	Negative charged surface: 228.164	Volume: 386.375
Hydrophobic surface: 565.074	Hydrophilic surface: 141.05

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02072665
IFLAB-ZINC05146776