MMsINC Database Search


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

MMsINC code: MMs00451106

Type: Ionized
Formula: C₁₃H₂₃N₂O₃S-

SMILES:

S(CCC(N)C(=O)NCC1CCC(CC1)C(=O)[O-])C

InChI:

InChI=1/C13H24N2O3S/c1-19-7-6-11(14)12(16)15-8-9-2-4-10(5-3-9)13(17)18/h9-11H,2-8,14H2,1H3,(H,15,16)(H,17,18)/p-1/t9-,10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1248 kcal/mol

Physical Properties
Molecular Weight: 287.404 g/mol	logS: -1.69314	SlogP: -0.2607	Reactive groups: 0

Topological Properties
Globularity: 0.0631122	Sterimol/B1: 2.88035	Sterimol/B2: 3.09416	Sterimol/B3: 4.24874
Sterimol/B4: 5.12687	Sterimol/L: 18.0002

Surface and Volume Properties
Accessible surface: 550.202	Positive charged surface: 365.607	Negative charged surface: 184.595	Volume: 280
Hydrophobic surface: 341.498	Hydrophilic surface: 208.704

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

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:

MMs00451105
AURORAFEINCHEMIE-ZINC02129343