MMsINC Database Search


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MMsINC code: MMs00902493

Type: Neutral
Formula: C₂₀H₂₈N₂O₄S₂

SMILES:

S(=O)(=O)(NC(CC)C)c1ccc(cc1)-c1ccc(S(=O)(=O)NC(CC)C)cc1

InChI:

InChI=1/C20H28N2O4S2/c1-5-15(3)21-27(23,24)19-11-7-17(8-12-19)18-9-13-20(14-10-18)28(25,26)22-16(4)6-2/h7-16,21-22H,5-6H2,1-4H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7776 kcal/mol

Physical Properties
Molecular Weight: 424.586 g/mol	logS: -5.1996	SlogP: 3.5072	Reactive groups: 0

Topological Properties
Globularity: 0.0552251	Sterimol/B1: 2.9571	Sterimol/B2: 3.61622	Sterimol/B3: 4.6173
Sterimol/B4: 5.00259	Sterimol/L: 20.7629

Surface and Volume Properties
Accessible surface: 676.708	Positive charged surface: 375.741	Negative charged surface: 291.819	Volume: 393.125
Hydrophobic surface: 456.688	Hydrophilic surface: 220.02

Pharmacophoric Properties
Hydrogen bond donors: 2	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.