MMsINC Database Search


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

MMsINC code: MMs02787754

Type: Neutral
Formula: C₂₃H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)Nc1ccccc1OCC)c1ccccc1)C

InChI:

InChI=1/C23H24N2O4S/c1-3-29-22-12-8-7-11-21(22)24-23(26)19-15-13-18(14-16-19)17-25(30(2,27)28)20-9-5-4-6-10-20/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)=112.707 kcal/mol

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

Topological Properties
Globularity: 0.0663678	Sterimol/B1: 2.32321	Sterimol/B2: 3.9924	Sterimol/B3: 4.13522
Sterimol/B4: 8.93443	Sterimol/L: 17.4087

Surface and Volume Properties
Accessible surface: 695.02	Positive charged surface: 399.475	Negative charged surface: 295.544	Volume: 401
Hydrophobic surface: 566.902	Hydrophilic surface: 128.118

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.