MMsINC Database Search


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

MMsINC code: MMs00177353

Type: Neutral
Formula: C₂₂H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccc(cc1)C)c1cc(C)c(OC)cc1

InChI:

InChI=1/C22H28N2O4S/c1-16-4-6-18(7-5-16)15-23-22(25)19-10-12-24(13-11-19)29(26,27)20-8-9-21(28-3)17(2)14-20/h4-9,14,19H,10-13,15H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.969 kcal/mol

Physical Properties
Molecular Weight: 416.542 g/mol	logS: -4.23254	SlogP: 3.29554	Reactive groups: 0

Topological Properties
Globularity: 0.0964123	Sterimol/B1: 3.96439	Sterimol/B2: 5.04795	Sterimol/B3: 5.12926
Sterimol/B4: 7.06576	Sterimol/L: 18.7834

Surface and Volume Properties
Accessible surface: 714.147	Positive charged surface: 473.827	Negative charged surface: 240.319	Volume: 399.5
Hydrophobic surface: 608.992	Hydrophilic surface: 105.155

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.