MMsINC Database Search


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MMsINC code: MMs00065522

Type: Neutral
Formula: C₁₆H₁₆N₂O₂S

SMILES:

S(=O)(=O)(CCc1[nH]c2c(n1)cccc2)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.302 kcal/mol

Physical Properties
Molecular Weight: 300.382 g/mol	logS: -4.08038	SlogP: 2.88769	Reactive groups: 0

Topological Properties
Globularity: 0.0682014	Sterimol/B1: 2.66635	Sterimol/B2: 3.19004	Sterimol/B3: 4.41021
Sterimol/B4: 6.54212	Sterimol/L: 17.3056

Surface and Volume Properties
Accessible surface: 544.848	Positive charged surface: 304.683	Negative charged surface: 240.165	Volume: 279.875
Hydrophobic surface: 446.397	Hydrophilic surface: 98.451

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.