MMsINC Database Search


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MMsINC code: MMs00196095

Type: Neutral
Formula: C₂₁H₂₆N₂O₆S

SMILES:

S(=O)(=O)(N(CC(=O)N1CCOCC1)c1cc(OC)c(OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C21H26N2O6S/c1-16-4-7-18(8-5-16)30(25,26)23(15-21(24)22-10-12-29-13-11-22)17-6-9-19(27-2)20(14-17)28-3/h4-9,14H,10-13,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.205 kcal/mol

Physical Properties
Molecular Weight: 434.513 g/mol	logS: -4.05504	SlogP: 2.06632	Reactive groups: 0

Topological Properties
Globularity: 0.0996627	Sterimol/B1: 2.68158	Sterimol/B2: 2.8233	Sterimol/B3: 5.66869
Sterimol/B4: 11.1088	Sterimol/L: 16.2432

Surface and Volume Properties
Accessible surface: 670.332	Positive charged surface: 468.919	Negative charged surface: 201.412	Volume: 395.375
Hydrophobic surface: 571.84	Hydrophilic surface: 98.492

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.