MMsINC Database Search


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MMsINC code: MMs02725686

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S₂

SMILES:

S(=O)(=O)(NC1CCCCC1)c1ccc(NS(=O)(=O)c2ccccc2)cc1

InChI:

InChI=1/C18H22N2O4S2/c21-25(22,17-9-5-2-6-10-17)20-16-11-13-18(14-12-16)26(23,24)19-15-7-3-1-4-8-15/h2,5-6,9-15,19-20H,1,3-4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9888 kcal/mol

Physical Properties
Molecular Weight: 394.516 g/mol	logS: -4.35584	SlogP: 3.0984	Reactive groups: 0

Topological Properties
Globularity: 0.0754096	Sterimol/B1: 3.33847	Sterimol/B2: 3.56261	Sterimol/B3: 4.03762
Sterimol/B4: 6.63398	Sterimol/L: 16.8714

Surface and Volume Properties
Accessible surface: 614.918	Positive charged surface: 357.195	Negative charged surface: 257.723	Volume: 350
Hydrophobic surface: 455.748	Hydrophilic surface: 159.17

Pharmacophoric Properties
Hydrogen bond donors: 2	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.