MMsINC Database Search


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

MMsINC code: MMs00186432

Type: Neutral
Formula: C₂₃H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)Nc1ccc(OCC)cc1)c1ccccc1)C

InChI:

InChI=1/C23H24N2O4S/c1-3-29-22-15-13-20(14-16-22)24-23(26)19-11-9-18(10-12-19)17-25(30(2,27)28)21-7-5-4-6-8-21/h4-16H,3,17H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.332 kcal/mol

Physical Properties
Molecular Weight: 424.521 g/mol	logS: -5.41392	SlogP: 4.5702	Reactive groups: 0

Topological Properties
Globularity: 0.0454792	Sterimol/B1: 4.07063	Sterimol/B2: 4.09022	Sterimol/B3: 5.04256
Sterimol/B4: 5.66108	Sterimol/L: 20.3511

Surface and Volume Properties
Accessible surface: 701.867	Positive charged surface: 398.152	Negative charged surface: 303.715	Volume: 397.125
Hydrophobic surface: 563.253	Hydrophilic surface: 138.614

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.