MMsINC Database Search


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MMsINC code: MMs00249934

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S₂

SMILES:

S(=O)(=O)(N1C(CCCC1C)C)c1ccc(S(=O)(=O)NCc2ccccc2)cc1

InChI:

InChI=1/C20H26N2O4S2/c1-16-7-6-8-17(2)22(16)28(25,26)20-13-11-19(12-14-20)27(23,24)21-15-18-9-4-3-5-10-18/h3-5,9-14,16-17,21H,6-8,15H2,1-2H3/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2967 kcal/mol

Physical Properties
Molecular Weight: 422.57 g/mol	logS: -4.31289	SlogP: 3.3831	Reactive groups: 0

Topological Properties
Globularity: 0.0633526	Sterimol/B1: 2.47266	Sterimol/B2: 3.54603	Sterimol/B3: 5.51855
Sterimol/B4: 7.21344	Sterimol/L: 19.7848

Surface and Volume Properties
Accessible surface: 655.498	Positive charged surface: 369.928	Negative charged surface: 285.57	Volume: 379
Hydrophobic surface: 497.918	Hydrophilic surface: 157.58

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.