MMsINC Database Search


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MMsINC code: MMs00315854

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S₂

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(S(=O)(=O)NCCc2cc(ccc2)C)cc1

InChI:

InChI=1/C20H26N2O4S2/c1-17-6-5-7-18(16-17)12-13-21-27(23,24)19-8-10-20(11-9-19)28(25,26)22-14-3-2-4-15-22/h5-11,16,21H,2-4,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8885 kcal/mol

Physical Properties
Molecular Weight: 422.57 g/mol	logS: -4.19386	SlogP: 2.69059	Reactive groups: 0

Topological Properties
Globularity: 0.065064	Sterimol/B1: 2.39186	Sterimol/B2: 2.75842	Sterimol/B3: 5.3215
Sterimol/B4: 9.49386	Sterimol/L: 18.584

Surface and Volume Properties
Accessible surface: 691.115	Positive charged surface: 411.021	Negative charged surface: 280.094	Volume: 383.625
Hydrophobic surface: 554.139	Hydrophilic surface: 136.976

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.