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MMsINC code: MMs01807510

Type: Neutral
Formula: C₁₃H₂₄N₂O₃S

SMILES:

S(CCC(NC(=O)N1CCCCC1CC)C(O)=O)C

InChI:

InChI=1/C13H24N2O3S/c1-3-10-6-4-5-8-15(10)13(18)14-11(12(16)17)7-9-19-2/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.21 kcal/mol

Physical Properties
Molecular Weight: 288.412 g/mol	logS: -1.97096	SlogP: 2.1668	Reactive groups: 0

Topological Properties
Globularity: 0.154501	Sterimol/B1: 2.3788	Sterimol/B2: 4.68964	Sterimol/B3: 5.62639
Sterimol/B4: 5.9766	Sterimol/L: 13.7181

Surface and Volume Properties
Accessible surface: 541.925	Positive charged surface: 374.265	Negative charged surface: 167.66	Volume: 279.875
Hydrophobic surface: 378.176	Hydrophilic surface: 163.749

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules

MMs01807511
IBS-ZINC02222592