MMsINC Database Search


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

MMsINC code: MMs00187668

Type: Neutral
Formula: C₂₅H₂₈N₂O₅S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)Nc1ccc(OC)cc1OC)c1cc(C)c(cc1)C)C

InChI:

InChI=1/C25H28N2O5S/c1-17-6-11-21(14-18(17)2)27(33(5,29)30)16-19-7-9-20(10-8-19)25(28)26-23-13-12-22(31-3)15-24(23)32-4/h6-15H,16H2,1-5H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.38 kcal/mol

Physical Properties
Molecular Weight: 468.574 g/mol	logS: -6.08493	SlogP: 4.80554	Reactive groups: 0

Topological Properties
Globularity: 0.0466621	Sterimol/B1: 2.04439	Sterimol/B2: 3.46511	Sterimol/B3: 4.44858
Sterimol/B4: 9.49637	Sterimol/L: 20.0655

Surface and Volume Properties
Accessible surface: 766.661	Positive charged surface: 506.199	Negative charged surface: 260.462	Volume: 442.625
Hydrophobic surface: 662.544	Hydrophilic surface: 104.117

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.