MMsINC Database Search


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MMsINC code: MMs00220984

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S₃

SMILES:

s1cccc1CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1

InChI:

InChI=1/C16H20N2O4S3/c19-24(20,17-13-14-5-4-12-23-14)15-6-8-16(9-7-15)25(21,22)18-10-2-1-3-11-18/h4-9,12,17H,1-3,10-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.63772 kcal/mol

Physical Properties
Molecular Weight: 400.544 g/mol	logS: -3.46514	SlogP: 2.6676	Reactive groups: 0

Topological Properties
Globularity: 0.0644399	Sterimol/B1: 2.72704	Sterimol/B2: 3.27615	Sterimol/B3: 4.89799
Sterimol/B4: 6.33822	Sterimol/L: 19.7712

Surface and Volume Properties
Accessible surface: 626.235	Positive charged surface: 329.516	Negative charged surface: 296.719	Volume: 340.75
Hydrophobic surface: 486.693	Hydrophilic surface: 139.542

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.