MMsINC Database Search


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MMsINC code: MMs01456771

Type: Neutral
Formula: C₂₂H₂₈N₂O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)COC(=O)Cc2cc(C)c(cc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4628 kcal/mol

Physical Properties
Molecular Weight: 432.541 g/mol	logS: -5.34033	SlogP: 3.05831	Reactive groups: 1

Topological Properties
Globularity: 0.0294156	Sterimol/B1: 2.13354	Sterimol/B2: 3.16198	Sterimol/B3: 5.88958
Sterimol/B4: 6.00954	Sterimol/L: 23.287

Surface and Volume Properties
Accessible surface: 744.488	Positive charged surface: 467.25	Negative charged surface: 277.238	Volume: 410.625
Hydrophobic surface: 567.996	Hydrophilic surface: 176.492

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.