MMsINC Database Search


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MMsINC code: MMs00061937

Type: Neutral
Formula: C₁₆H₁₉NO₂S₂

SMILES:

s1cccc1S(=O)(=O)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C16H19NO2S2/c18-21(19,16-7-4-12-20-16)17-10-8-15(9-11-17)13-14-5-2-1-3-6-14/h1-7,12,15H,8-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9855 kcal/mol

Physical Properties
Molecular Weight: 321.465 g/mol	logS: -4.03498	SlogP: 3.39147	Reactive groups: 0

Topological Properties
Globularity: 0.100629	Sterimol/B1: 2.50535	Sterimol/B2: 3.47206	Sterimol/B3: 4.63803
Sterimol/B4: 6.1843	Sterimol/L: 15.9044

Surface and Volume Properties
Accessible surface: 541.367	Positive charged surface: 292.478	Negative charged surface: 248.889	Volume: 297.375
Hydrophobic surface: 486.181	Hydrophilic surface: 55.186

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.