MMsINC Database Search


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

MMsINC code: MMs03570233

Type: Neutral
Formula: C₁₇H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NC1CCCCC1)c1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C17H24N2O4S/c1-13(20)14-7-6-10-16(11-14)19(24(2,22)23)12-17(21)18-15-8-4-3-5-9-15/h6-7,10-11,15H,3-5,8-9,12H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1882 kcal/mol

Physical Properties
Molecular Weight: 352.455 g/mol	logS: -3.25442	SlogP: 2.1041	Reactive groups: 0

Topological Properties
Globularity: 0.100863	Sterimol/B1: 2.31733	Sterimol/B2: 3.18351	Sterimol/B3: 5.49056
Sterimol/B4: 9.39955	Sterimol/L: 15.8644

Surface and Volume Properties
Accessible surface: 610.85	Positive charged surface: 392.404	Negative charged surface: 218.446	Volume: 329.375
Hydrophobic surface: 483.974	Hydrophilic surface: 126.876

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.