MMsINC Database Search


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

MMsINC code: MMs01523662

Type: Neutral
Formula: C₁₅H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NCCCC

InChI:

InChI=1/C15H22N2O4S/c1-2-3-7-16-15(18)13-5-4-6-14(12-13)22(19,20)17-8-10-21-11-9-17/h4-6,12H,2-3,7-11H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1755 kcal/mol

Physical Properties
Molecular Weight: 326.417 g/mol	logS: -2.78025	SlogP: 1.2374	Reactive groups: 0

Topological Properties
Globularity: 0.0380024	Sterimol/B1: 2.61056	Sterimol/B2: 4.46955	Sterimol/B3: 4.82829
Sterimol/B4: 5.5085	Sterimol/L: 18.494

Surface and Volume Properties
Accessible surface: 578.759	Positive charged surface: 400.498	Negative charged surface: 178.262	Volume: 300.875
Hydrophobic surface: 444.165	Hydrophilic surface: 134.594

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules: no related molecules available.