MMsINC Database Search


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

MMsINC code: MMs01852033

Type: Ionized
Formula: C₁₃H₂₃N₂O₃S-

SMILES:

S(CCC(NC(=O)NC1CCCCC1C)C(=O)[O-])C

InChI:

InChI=1/C13H24N2O3S/c1-9-5-3-4-6-10(9)14-13(18)15-11(12(16)17)7-8-19-2/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18)/p-1/t9-,10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.07144 kcal/mol

Physical Properties
Molecular Weight: 287.404 g/mol	logS: -2.72718	SlogP: 0.7359	Reactive groups: 1

Topological Properties
Globularity: 0.0618567	Sterimol/B1: 2.568	Sterimol/B2: 3.37766	Sterimol/B3: 3.69509
Sterimol/B4: 7.78284	Sterimol/L: 13.7378

Surface and Volume Properties
Accessible surface: 541.323	Positive charged surface: 347.743	Negative charged surface: 193.581	Volume: 282
Hydrophobic surface: 357.595	Hydrophilic surface: 183.728

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs01852032
IBS-ZINC02401456