MMsINC Database Search


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

MMsINC code: MMs01428730

Type: Neutral
Formula: C₂₂H₂₈N₂O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)COc2ccc(cc2C(=O)CC)C)cc1

InChI:

InChI=1/C22H28N2O5S/c1-5-20(25)19-14-16(4)8-13-21(19)29-15-22(26)23-17-9-11-18(12-10-17)30(27,28)24(6-2)7-3/h8-14H,5-7,15H2,1-4H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1272 kcal/mol

Physical Properties
Molecular Weight: 432.541 g/mol	logS: -4.98763	SlogP: 3.63572	Reactive groups: 0

Topological Properties
Globularity: 0.0318636	Sterimol/B1: 2.22162	Sterimol/B2: 3.64774	Sterimol/B3: 5.11164
Sterimol/B4: 9.02289	Sterimol/L: 21.4685

Surface and Volume Properties
Accessible surface: 731.773	Positive charged surface: 468.291	Negative charged surface: 263.482	Volume: 411.125
Hydrophobic surface: 546.316	Hydrophilic surface: 185.457

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.