MMsINC Database Search


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MMsINC code: MMs00212142

Type: Neutral
Formula: C₁₈H₂₂N₂O₅S₂

SMILES:

S(=O)(=O)(N1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccc(OC)cc1

InChI:

InChI=1/C18H22N2O5S2/c1-25-17-7-9-18(10-8-17)27(23,24)20-13-11-19(12-14-20)26(21,22)15-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.17 kcal/mol

Physical Properties
Molecular Weight: 410.515 g/mol	logS: -3.1496	SlogP: 1.7979	Reactive groups: 0

Topological Properties
Globularity: 0.0587332	Sterimol/B1: 2.24383	Sterimol/B2: 2.52192	Sterimol/B3: 5.9684
Sterimol/B4: 6.03667	Sterimol/L: 20.4557

Surface and Volume Properties
Accessible surface: 646.983	Positive charged surface: 404.485	Negative charged surface: 242.498	Volume: 360.375
Hydrophobic surface: 535.821	Hydrophilic surface: 111.162

Pharmacophoric Properties
Hydrogen bond donors: 0	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.