MMsINC Database Search


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

MMsINC code: MMs00844287

Type: Neutral
Formula: C₁₆H₂₄N₂O₄S

SMILES:

S(=O)(=O)(NC(CC)C(=O)NCC1OCCC1)c1ccc(cc1)C

InChI:

InChI=1/C16H24N2O4S/c1-3-15(16(19)17-11-13-5-4-10-22-13)18-23(20,21)14-8-6-12(2)7-9-14/h6-9,13,15,18H,3-5,10-11H2,1-2H3,(H,17,19)/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3713 kcal/mol

Physical Properties
Molecular Weight: 340.444 g/mol	logS: -3.09335	SlogP: 1.34712	Reactive groups: 0

Topological Properties
Globularity: 0.135132	Sterimol/B1: 2.53963	Sterimol/B2: 2.74099	Sterimol/B3: 4.49855
Sterimol/B4: 10.9374	Sterimol/L: 14.1761

Surface and Volume Properties
Accessible surface: 601.951	Positive charged surface: 400.982	Negative charged surface: 200.969	Volume: 321.125
Hydrophobic surface: 477.034	Hydrophilic surface: 124.917

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.