MMsINC Database Search


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

MMsINC code: MMs00847590

Type: Neutral
Formula: C₁₆H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccccc1OCC)C

InChI:

InChI=1/C16H24N2O4S/c1-3-22-15-7-5-4-6-14(15)12-17-16(19)13-8-10-18(11-9-13)23(2,20)21/h4-7,13H,3,8-12H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5855 kcal/mol

Physical Properties
Molecular Weight: 340.444 g/mol	logS: -2.1015	SlogP: 1.6395	Reactive groups: 0

Topological Properties
Globularity: 0.0896229	Sterimol/B1: 2.18784	Sterimol/B2: 3.55745	Sterimol/B3: 4.65848
Sterimol/B4: 8.90049	Sterimol/L: 16.6232

Surface and Volume Properties
Accessible surface: 610.826	Positive charged surface: 405.27	Negative charged surface: 205.555	Volume: 320.75
Hydrophobic surface: 483.725	Hydrophilic surface: 127.101

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.