MMsINC Database Search


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

MMsINC code: MMs01016825

Type: Neutral
Formula: C₂₄H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2cc(ccc12)C(=O)Nc1cc(cc(c1)C)C)c1ccc(cc1)C

InChI:

InChI=1/C24H24N2O3S/c1-16-4-7-22(8-5-16)30(28,29)26-11-10-19-15-20(6-9-23(19)26)24(27)25-21-13-17(2)12-18(3)14-21/h4-9,12-15H,10-11H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.682 kcal/mol

Physical Properties
Molecular Weight: 420.533 g/mol	logS: -6.69792	SlogP: 4.61553	Reactive groups: 0

Topological Properties
Globularity: 0.0887422	Sterimol/B1: 2.17726	Sterimol/B2: 3.51144	Sterimol/B3: 6.0918
Sterimol/B4: 9.19837	Sterimol/L: 18.8254

Surface and Volume Properties
Accessible surface: 710.643	Positive charged surface: 407.641	Negative charged surface: 303.002	Volume: 398.75
Hydrophobic surface: 620.27	Hydrophilic surface: 90.373

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.