MMsINC Database Search


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

MMsINC code: MMs01157384

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=232.783 kcal/mol

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

Topological Properties
Globularity: 0.0523713	Sterimol/B1: 3.68751	Sterimol/B2: 4.25492	Sterimol/B3: 5.34997
Sterimol/B4: 7.4303	Sterimol/L: 18.6146

Surface and Volume Properties
Accessible surface: 669.051	Positive charged surface: 497.263	Negative charged surface: 171.788	Volume: 374.625
Hydrophobic surface: 527.094	Hydrophilic surface: 141.957

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.