MMsINC Database Search


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

MMsINC code: MMs00240315

Type: Neutral
Formula: C₂₂H₂₆N₂O₃S

SMILES:

s1c(ccc1C)C(=O)N(CC(=O)NC1CCCCC1)c1cc(ccc1)C(=O)C

InChI:

InChI=1/C22H26N2O3S/c1-15-11-12-20(28-15)22(27)24(19-10-6-7-17(13-19)16(2)25)14-21(26)23-18-8-4-3-5-9-18/h6-7,10-13,18H,3-5,8-9,14H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.879 kcal/mol

Physical Properties
Molecular Weight: 398.527 g/mol	logS: -5.32492	SlogP: 4.35482	Reactive groups: 0

Topological Properties
Globularity: 0.129887	Sterimol/B1: 2.77954	Sterimol/B2: 4.18024	Sterimol/B3: 6.1345
Sterimol/B4: 7.84261	Sterimol/L: 16.9948

Surface and Volume Properties
Accessible surface: 665.432	Positive charged surface: 433.745	Negative charged surface: 231.687	Volume: 385.625
Hydrophobic surface: 567.558	Hydrophilic surface: 97.874

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.