MMsINC Database Search


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MMsINC code: MMs02720651

Type: Neutral
Formula: C₂₀H₂₆N₂O₆S₂

SMILES:

S(=O)(=O)(N1CCC(CC1)CNS(=O)(=O)c1ccc(OC)cc1)c1ccc(OC)cc1

InChI:

InChI=1/C20H26N2O6S2/c1-27-17-3-7-19(8-4-17)29(23,24)21-15-16-11-13-22(14-12-16)30(25,26)20-9-5-18(28-2)6-10-20/h3-10,16,21H,11-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7286 kcal/mol

Physical Properties
Molecular Weight: 454.568 g/mol	logS: -3.66023	SlogP: 2.083	Reactive groups: 0

Topological Properties
Globularity: 0.103266	Sterimol/B1: 2.97755	Sterimol/B2: 4.00126	Sterimol/B3: 6.12182
Sterimol/B4: 8.1225	Sterimol/L: 17.0261

Surface and Volume Properties
Accessible surface: 704.779	Positive charged surface: 454.738	Negative charged surface: 250.041	Volume: 398.25
Hydrophobic surface: 550.686	Hydrophilic surface: 154.093

Pharmacophoric Properties
Hydrogen bond donors: 1	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.