MMsINC Database Search


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

MMsINC code: MMs03965857

Type: Neutral
Formula: C₁₇H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCO)c1cc(C)c(OCC)cc1

InChI:

InChI=1/C17H26N2O5S/c1-3-24-16-5-4-15(12-13(16)2)25(22,23)19-9-6-14(7-10-19)17(21)18-8-11-20/h4-5,12,14,20H,3,6-11H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3187 kcal/mol

Physical Properties
Molecular Weight: 370.47 g/mol	logS: -2.11539	SlogP: 0.90292	Reactive groups: 0

Topological Properties
Globularity: 0.0501362	Sterimol/B1: 2.48331	Sterimol/B2: 2.56661	Sterimol/B3: 5.56502
Sterimol/B4: 6.5583	Sterimol/L: 19.9489

Surface and Volume Properties
Accessible surface: 645.733	Positive charged surface: 457.384	Negative charged surface: 188.349	Volume: 345.25
Hydrophobic surface: 481.183	Hydrophilic surface: 164.55

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.