MMsINC Database Search


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

MMsINC code: MMs00341748

Type: Neutral
Formula: C₁₇H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(C)c(OCC(=O)NCCCO)cc1

InChI:

InChI=1/C17H26N2O5S/c1-14-12-15(25(22,23)19-9-3-2-4-10-19)6-7-16(14)24-13-17(21)18-8-5-11-20/h6-7,12,20H,2-5,8-11,13H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5927 kcal/mol

Physical Properties
Molecular Weight: 370.47 g/mol	logS: -2.43524	SlogP: 1.04702	Reactive groups: 0

Topological Properties
Globularity: 0.0353534	Sterimol/B1: 2.17318	Sterimol/B2: 3.3375	Sterimol/B3: 4.73981
Sterimol/B4: 8.02432	Sterimol/L: 21.1903

Surface and Volume Properties
Accessible surface: 655.2	Positive charged surface: 467.085	Negative charged surface: 188.115	Volume: 343.875
Hydrophobic surface: 494.628	Hydrophilic surface: 160.572

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.