MMsINC Database Search


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MMsINC code: MMs00221032

Type: Neutral
Formula: C₂₀H₂₆N₂O₅S₂

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1ccc(S(=O)(=O)NCc2ccccc2OC)cc1

InChI:

InChI=1/C20H26N2O5S2/c1-16-11-13-22(14-12-16)29(25,26)19-9-7-18(8-10-19)28(23,24)21-15-17-5-3-4-6-20(17)27-2/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)=34.8843 kcal/mol

Physical Properties
Molecular Weight: 438.569 g/mol	logS: -4.22407	SlogP: 2.8607	Reactive groups: 0

Topological Properties
Globularity: 0.0491804	Sterimol/B1: 3.79892	Sterimol/B2: 4.87925	Sterimol/B3: 5.13238
Sterimol/B4: 5.27802	Sterimol/L: 20.8188

Surface and Volume Properties
Accessible surface: 696.527	Positive charged surface: 435.755	Negative charged surface: 260.772	Volume: 391.875
Hydrophobic surface: 539.311	Hydrophilic surface: 157.216

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.