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MMsINC code: MMs00483430

Type: Ionized
Formula: C₁₁H₂₄N₃O₃S+

SMILES:

S(CCC(NC(=O)C([NH3+])CCCC[NH3+])C(=O)[O-])C

InChI:

InChI=1/C11H23N3O3S/c1-18-7-5-9(11(16)17)14-10(15)8(13)4-2-3-6-12/h8-9H,2-7,12-13H2,1H3,(H,14,15)(H,16,17)/p+1/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4675 kcal/mol

Physical Properties
Molecular Weight: 278.397 g/mol	logS: -1.1523	SlogP: -3.0031	Reactive groups: 0

Topological Properties
Globularity: 0.0395973	Sterimol/B1: 2.8693	Sterimol/B2: 3.25094	Sterimol/B3: 3.28165
Sterimol/B4: 7.23496	Sterimol/L: 17.4092

Surface and Volume Properties
Accessible surface: 560.79	Positive charged surface: 403.364	Negative charged surface: 157.426	Volume: 272.5
Hydrophobic surface: 270.697	Hydrophilic surface: 290.093

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

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:

MMs00483429
BACHEM-ZINC02522672