MMsINC Database Search


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MMsINC code: MMs01736306

Type: Neutral
Formula: C₁₆H₁₅NO₂S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)\C=C\c1ccccc1

InChI:

InChI=1/C16H15NO2S/c18-20(19,13-11-14-6-2-1-3-7-14)17-12-10-15-8-4-5-9-16(15)17/h1-9,11,13H,10,12H2/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2781 kcal/mol

Physical Properties
Molecular Weight: 285.367 g/mol	logS: -3.52278	SlogP: 3.04977	Reactive groups: 0

Topological Properties
Globularity: 0.118689	Sterimol/B1: 2.30503	Sterimol/B2: 4.44803	Sterimol/B3: 4.87637
Sterimol/B4: 5.50928	Sterimol/L: 14.1961

Surface and Volume Properties
Accessible surface: 514.394	Positive charged surface: 274.045	Negative charged surface: 240.349	Volume: 268.375
Hydrophobic surface: 457.54	Hydrophilic surface: 56.854

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.