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MMsINC code: MMs00629730

Type: Ionized
Formula: C₁₆H₂₄N₃O₃S+

SMILES:

S=C(Nc1ccc(cc1)CC(OC)=O)N1CC[NH+](CC1)CCO

InChI:

InChI=1/C16H23N3O3S/c1-22-15(21)12-13-2-4-14(5-3-13)17-16(23)19-8-6-18(7-9-19)10-11-20/h2-5,20H,6-12H2,1H3,(H,17,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4802 kcal/mol

Physical Properties
Molecular Weight: 338.452 g/mol	logS: -3.03878	SlogP: -0.70833	Reactive groups: 1

Topological Properties
Globularity: 0.0495984	Sterimol/B1: 2.3577	Sterimol/B2: 2.64854	Sterimol/B3: 4.7272
Sterimol/B4: 7.79575	Sterimol/L: 19.3631

Surface and Volume Properties
Accessible surface: 620.448	Positive charged surface: 463.187	Negative charged surface: 157.261	Volume: 328
Hydrophobic surface: 447.488	Hydrophilic surface: 172.96

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00629729
CHEMBRIDGE-ZINC00477294