MMsINC Database Search


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

MMsINC code: MMs01676376

Type: Neutral
Formula: C₂₁H₂₂N₂O₅S

SMILES:

S(=O)(=O)(C)c1ccc(NC(=O)Cc2ccc(OCc3c(noc3C)C)cc2)cc1

InChI:

InChI=1/C21H22N2O5S/c1-14-20(15(2)28-23-14)13-27-18-8-4-16(5-9-18)12-21(24)22-17-6-10-19(11-7-17)29(3,25)26/h4-11H,12-13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.795 kcal/mol

Physical Properties
Molecular Weight: 414.482 g/mol	logS: -4.64844	SlogP: 3.72151	Reactive groups: 0

Topological Properties
Globularity: 0.0308907	Sterimol/B1: 3.21014	Sterimol/B2: 3.88034	Sterimol/B3: 4.30891
Sterimol/B4: 6.87537	Sterimol/L: 20.9995

Surface and Volume Properties
Accessible surface: 708.151	Positive charged surface: 387.929	Negative charged surface: 320.222	Volume: 376.625
Hydrophobic surface: 569.121	Hydrophilic surface: 139.03

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.