MMsINC Database Search


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

MMsINC code: MMs01359162

Type: Neutral
Formula: C₂₃H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)c2cc(Oc3ccccc3)ccc2)cc1

InChI:

InChI=1/C23H22N2O4S/c26-23(18-7-6-10-21(17-18)29-20-8-2-1-3-9-20)24-19-11-13-22(14-12-19)30(27,28)25-15-4-5-16-25/h1-3,6-14,17H,4-5,15-16H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0628 kcal/mol

Physical Properties
Molecular Weight: 422.505 g/mol	logS: -5.60352	SlogP: 4.5157	Reactive groups: 0

Topological Properties
Globularity: 0.0553823	Sterimol/B1: 2.34942	Sterimol/B2: 3.55953	Sterimol/B3: 5.1335
Sterimol/B4: 7.28409	Sterimol/L: 20.3625

Surface and Volume Properties
Accessible surface: 704.262	Positive charged surface: 406.33	Negative charged surface: 297.931	Volume: 389.875
Hydrophobic surface: 610.568	Hydrophilic surface: 93.694

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.