MMsINC Database Search


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

MMsINC code: MMs01391228

Type: Neutral
Formula: C₁₉H₃₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)CC(O)COC(C)(C)C)c1ccc(OCC)cc1

InChI:

InChI=1/C19H32N2O5S/c1-5-25-17-6-8-18(9-7-17)27(23,24)21-12-10-20(11-13-21)14-16(22)15-26-19(2,3)4/h6-9,16,22H,5,10-15H2,1-4H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.216 kcal/mol

Physical Properties
Molecular Weight: 400.54 g/mol	logS: -2.64449	SlogP: 1.5676	Reactive groups: 0

Topological Properties
Globularity: 0.0509042	Sterimol/B1: 2.50923	Sterimol/B2: 2.97505	Sterimol/B3: 5.00932
Sterimol/B4: 7.1742	Sterimol/L: 21.7776

Surface and Volume Properties
Accessible surface: 703.801	Positive charged surface: 490.88	Negative charged surface: 212.921	Volume: 388.5
Hydrophobic surface: 520.906	Hydrophilic surface: 182.895

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01391229
ENAMINE-ZINC03353684