MMsINC Database Search


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

MMsINC code: MMs01466190

Type: Neutral
Formula: C₂₃H₂₂N₂O₆S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(OCC(=O)Nc1ccc(OC)cc1)=O

InChI:

InChI=1/C23H22N2O6S/c1-25(19-6-4-3-5-7-19)32(28,29)21-14-8-17(9-15-21)23(27)31-16-22(26)24-18-10-12-20(30-2)13-11-18/h3-15H,16H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.301 kcal/mol

Physical Properties
Molecular Weight: 454.503 g/mol	logS: -5.55084	SlogP: 3.3158	Reactive groups: 0

Topological Properties
Globularity: 0.0319802	Sterimol/B1: 2.07901	Sterimol/B2: 4.15315	Sterimol/B3: 4.39264
Sterimol/B4: 7.7094	Sterimol/L: 23.1546

Surface and Volume Properties
Accessible surface: 734.065	Positive charged surface: 439.9	Negative charged surface: 294.165	Volume: 406.75
Hydrophobic surface: 585.809	Hydrophilic surface: 148.256

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.