MMsINC Database Search


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

MMsINC code: MMs00467085

Type: Neutral
Formula: C₁₇H₂₂N₂O₅S

SMILES:

S1CC(N2C1c1c(c(OC)c(OC)cc1)C2=O)C(=O)NCCCOC

InChI:

InChI=1/C17H22N2O5S/c1-22-8-4-7-18-15(20)11-9-25-17-10-5-6-12(23-2)14(24-3)13(10)16(21)19(11)17/h5-6,11,17H,4,7-9H2,1-3H3,(H,18,20)/t11-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.189 kcal/mol

Physical Properties
Molecular Weight: 366.438 g/mol	logS: -3.18661	SlogP: 1.5218	Reactive groups: 0

Topological Properties
Globularity: 0.0406689	Sterimol/B1: 2.4737	Sterimol/B2: 4.86977	Sterimol/B3: 4.91877
Sterimol/B4: 5.41389	Sterimol/L: 21.3023

Surface and Volume Properties
Accessible surface: 641.039	Positive charged surface: 497.146	Negative charged surface: 143.894	Volume: 336.25
Hydrophobic surface: 507.659	Hydrophilic surface: 133.38

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.