MMsINC Database Search


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MMsINC code: MMs02442472

Type: Neutral
Formula: C₁₆H₂₀NO₂S₂+

SMILES:

[S+](N(S(=O)(=O)c1ccc(cc1)C)C)(CC)c1ccccc1

InChI:

InChI=1/C16H20NO2S2/c1-4-20(15-8-6-5-7-9-15)17(3)21(18,19)16-12-10-14(2)11-13-16/h5-13H,4H2,1-3H3/q+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2787 kcal/mol

Physical Properties
Molecular Weight: 322.473 g/mol	logS: -4.71528	SlogP: 3.22782	Reactive groups: 0

Topological Properties
Globularity: 0.165966	Sterimol/B1: 3.39696	Sterimol/B2: 4.43055	Sterimol/B3: 4.64261
Sterimol/B4: 6.78463	Sterimol/L: 14.4948

Surface and Volume Properties
Accessible surface: 522.313	Positive charged surface: 322.014	Negative charged surface: 200.3	Volume: 304.5
Hydrophobic surface: 439.427	Hydrophilic surface: 82.886

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.