MMsINC Database Search


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MMsINC code: MMs02372198

Type: Neutral
Formula: C₁₆H₁₆N₂O₂S

SMILES:

S(=O)(=O)(N(CCC#N)c1cc(ccc1)C)c1ccccc1

InChI:

InChI=1/C16H16N2O2S/c1-14-7-5-8-15(13-14)18(12-6-11-17)21(19,20)16-9-3-2-4-10-16/h2-5,7-10,13H,6,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7112 kcal/mol

Physical Properties
Molecular Weight: 300.382 g/mol	logS: -3.85551	SlogP: 3.104	Reactive groups: 0

Topological Properties
Globularity: 0.0943099	Sterimol/B1: 2.33595	Sterimol/B2: 4.23613	Sterimol/B3: 4.92525
Sterimol/B4: 7.98639	Sterimol/L: 13.7003

Surface and Volume Properties
Accessible surface: 520.884	Positive charged surface: 272.007	Negative charged surface: 248.877	Volume: 284.125
Hydrophobic surface: 389.594	Hydrophilic surface: 131.29

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.