MMsINC Database Search


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MMsINC code: MMs01496797

Type: Neutral
Formula: C₂₂H₂₄N₂O₆S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)COC(=O)c2oc3c(cccc3)c2C)cc1

InChI:

InChI=1/C22H24N2O6S/c1-4-24(5-2)31(27,28)17-12-10-16(11-13-17)23-20(25)14-29-22(26)21-15(3)18-8-6-7-9-19(18)30-21/h6-13H,4-5,14H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5466 kcal/mol

Physical Properties
Molecular Weight: 444.508 g/mol	logS: -6.08974	SlogP: 3.56722	Reactive groups: 0

Topological Properties
Globularity: 0.0232689	Sterimol/B1: 2.72496	Sterimol/B2: 2.76061	Sterimol/B3: 4.99848
Sterimol/B4: 7.11294	Sterimol/L: 21.9928

Surface and Volume Properties
Accessible surface: 731.129	Positive charged surface: 435.839	Negative charged surface: 289.94	Volume: 404.5
Hydrophobic surface: 541.414	Hydrophilic surface: 189.715

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.