MMsINC Database Search


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MMsINC code: MMs00222040

Type: Neutral
Formula: C₂₂H₂₄N₂O₄S₂

SMILES:

S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(S(=O)(=O)N(Cc2ccccc2)C)cc1

InChI:

InChI=1/C22H24N2O4S2/c1-23(17-19-9-5-3-6-10-19)29(25,26)21-13-15-22(16-14-21)30(27,28)24(2)18-20-11-7-4-8-12-20/h3-16H,17-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4085 kcal/mol

Physical Properties
Molecular Weight: 444.576 g/mol	logS: -4.7478	SlogP: 3.8608	Reactive groups: 0

Topological Properties
Globularity: 0.0291799	Sterimol/B1: 2.01625	Sterimol/B2: 3.93227	Sterimol/B3: 4.4218
Sterimol/B4: 6.54539	Sterimol/L: 22.116

Surface and Volume Properties
Accessible surface: 689.08	Positive charged surface: 393.743	Negative charged surface: 295.337	Volume: 407.25
Hydrophobic surface: 584.167	Hydrophilic surface: 104.913

Pharmacophoric Properties
Hydrogen bond donors: 0	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.