MMsINC Database Search


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

MMsINC code: MMs02667554

Type: Neutral
Formula: C₁₇H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NC1CCCCC1)c1ccc(cc1C)C)C

InChI:

InChI=1/C17H26N2O3S/c1-13-9-10-16(14(2)11-13)19(23(3,21)22)12-17(20)18-15-7-5-4-6-8-15/h9-11,15H,4-8,12H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5584 kcal/mol

Physical Properties
Molecular Weight: 338.472 g/mol	logS: -3.57654	SlogP: 2.51834	Reactive groups: 0

Topological Properties
Globularity: 0.0887181	Sterimol/B1: 2.15015	Sterimol/B2: 3.91708	Sterimol/B3: 3.97301
Sterimol/B4: 9.39546	Sterimol/L: 15.6764

Surface and Volume Properties
Accessible surface: 587.51	Positive charged surface: 385.977	Negative charged surface: 201.533	Volume: 326.375
Hydrophobic surface: 503.507	Hydrophilic surface: 84.003

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.