MMsINC Database Search


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

MMsINC code: MMs01482221

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S

SMILES:

S(CC(=O)c1cc(ccc1C)C)C1=Nc2c(cccc2)C(=O)N1C(CC)C

InChI:

InChI=1/C22H24N2O2S/c1-5-16(4)24-21(26)17-8-6-7-9-19(17)23-22(24)27-13-20(25)18-12-14(2)10-11-15(18)3/h6-12,16H,5,13H2,1-4H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1093 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -7.03658	SlogP: 5.16134	Reactive groups: 0

Topological Properties
Globularity: 0.0530434	Sterimol/B1: 2.33047	Sterimol/B2: 2.61145	Sterimol/B3: 6.10008
Sterimol/B4: 9.25709	Sterimol/L: 15.6834

Surface and Volume Properties
Accessible surface: 654.822	Positive charged surface: 396.05	Negative charged surface: 258.772	Volume: 373.25
Hydrophobic surface: 553.964	Hydrophilic surface: 100.858

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.