MMsINC Database Search


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MMsINC code: MMs03413763

Type: Neutral
Formula: C₁₄H₁₈N₂O₂S+2

SMILES:

S(=O)(=O)(CC[n+]1ccccc1)CC[n+]1ccccc1

InChI:

InChI=1/C14H18N2O2S/c17-19(18,13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-10H,11-14H2/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6674 kcal/mol

Physical Properties
Molecular Weight: 278.376 g/mol	logS: -0.51335	SlogP: 0.9094	Reactive groups: 0

Topological Properties
Globularity: 0.0843021	Sterimol/B1: 2.16846	Sterimol/B2: 3.62151	Sterimol/B3: 3.62388
Sterimol/B4: 5.52821	Sterimol/L: 16.5932

Surface and Volume Properties
Accessible surface: 529.442	Positive charged surface: 348.287	Negative charged surface: 181.155	Volume: 265.125
Hydrophobic surface: 404.653	Hydrophilic surface: 124.789

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