MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02862543

Type: Ionized
Formula: C₁₄H₂₄N₃O₃S+

SMILES:

S(=O)(=O)(NCC[NH+](CC)CC)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C14H23N3O3S/c1-4-17(5-2)11-10-15-21(19,20)14-8-6-13(7-9-14)16-12(3)18/h6-9,15H,4-5,10-11H2,1-3H3,(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7864 kcal/mol

Physical Properties
Molecular Weight: 314.43 g/mol	logS: -1.96023	SlogP: -0.152	Reactive groups: 0

Topological Properties
Globularity: 0.0994662	Sterimol/B1: 2.13508	Sterimol/B2: 4.09412	Sterimol/B3: 5.96392
Sterimol/B4: 6.04319	Sterimol/L: 16.9579

Surface and Volume Properties
Accessible surface: 584.51	Positive charged surface: 380.79	Negative charged surface: 203.72	Volume: 307.25
Hydrophobic surface: 398.63	Hydrophilic surface: 185.88

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:

MMs02862542
PUBCHEM-ZINC02039129