MMsINC Database Search


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MMsINC code: MMs01460371

Type: Neutral
Formula: C₂₂H₂₈N₂O₅S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1ccc(cc1)C(OCC(=O)NC(CC)CC)=O

InChI:

InChI=1/C22H28N2O5S/c1-4-18(5-2)23-21(25)16-29-22(26)17-12-14-20(15-13-17)30(27,28)24(6-3)19-10-8-7-9-11-19/h7-15,18H,4-6,16H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2268 kcal/mol

Physical Properties
Molecular Weight: 432.541 g/mol	logS: -5.06177	SlogP: 3.3634	Reactive groups: 0

Topological Properties
Globularity: 0.0546243	Sterimol/B1: 3.36621	Sterimol/B2: 3.47872	Sterimol/B3: 6.04761
Sterimol/B4: 6.71615	Sterimol/L: 20.9465

Surface and Volume Properties
Accessible surface: 728.891	Positive charged surface: 455.784	Negative charged surface: 273.108	Volume: 412
Hydrophobic surface: 553.054	Hydrophilic surface: 175.837

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

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Ions/Tautomers related molecules: no related molecules available.