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MMsINC code: MMs00468422

Type: Ionized
Formula: C₁₃H₂₃N₂O₃S-

SMILES:

S(CCC(NC(=O)N1CC(CC(C1)C)C)C(=O)[O-])C

InChI:

InChI=1/C13H24N2O3S/c1-9-6-10(2)8-15(7-9)13(18)14-11(12(16)17)4-5-19-3/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)/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)=14.2333 kcal/mol

Physical Properties
Molecular Weight: 287.404 g/mol	logS: -2.10597	SlogP: 0.5455	Reactive groups: 0

Topological Properties
Globularity: 0.179565	Sterimol/B1: 2.2401	Sterimol/B2: 4.62059	Sterimol/B3: 5.69855
Sterimol/B4: 6.32222	Sterimol/L: 12.1229

Surface and Volume Properties
Accessible surface: 521.692	Positive charged surface: 336.252	Negative charged surface: 185.44	Volume: 282.75
Hydrophobic surface: 339.049	Hydrophilic surface: 182.643

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00468421
AURORAFEINCHEMIE-ZINC04089536