MMsINC Database Search


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

MMsINC code: MMs01157383

Type: Neutral
Formula: C₂₀H₂₉NO₅S

SMILES:

S1CC(N(C(=O)c2cc(OC)cc(OC)c2)C1C(C)C)C(OCCCC)=O

InChI:

InChI=1/C20H29NO5S/c1-6-7-8-26-20(23)17-12-27-19(13(2)3)21(17)18(22)14-9-15(24-4)11-16(10-14)25-5/h9-11,13,17,19H,6-8,12H2,1-5H3/t17-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=215.216 kcal/mol

Physical Properties
Molecular Weight: 395.52 g/mol	logS: -4.73035	SlogP: 3.5868	Reactive groups: 0

Topological Properties
Globularity: 0.0906198	Sterimol/B1: 2.49484	Sterimol/B2: 3.07472	Sterimol/B3: 4.04888
Sterimol/B4: 11.0085	Sterimol/L: 16.7082

Surface and Volume Properties
Accessible surface: 652.373	Positive charged surface: 479.388	Negative charged surface: 172.985	Volume: 377.125
Hydrophobic surface: 511.414	Hydrophilic surface: 140.959

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.