MMsINC Database Search


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

MMsINC code: MMs02572445

Type: Neutral
Formula: C₁₆H₂₂N₂O₃S

SMILES:

S(CC(=O)N1CCOCC1)CC(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C16H22N2O3S/c1-2-13-3-5-14(6-4-13)17-15(19)11-22-12-16(20)18-7-9-21-10-8-18/h3-6H,2,7-12H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5274 kcal/mol

Physical Properties
Molecular Weight: 322.429 g/mol	logS: -3.92605	SlogP: 1.77947	Reactive groups: 0

Topological Properties
Globularity: 0.0187257	Sterimol/B1: 2.5893	Sterimol/B2: 3.41333	Sterimol/B3: 3.9839
Sterimol/B4: 4.51493	Sterimol/L: 20.7225

Surface and Volume Properties
Accessible surface: 605.423	Positive charged surface: 433.336	Negative charged surface: 172.087	Volume: 311.5
Hydrophobic surface: 463.928	Hydrophilic surface: 141.495

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.