MMsINC Database Search


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MMsINC code: MMs00116043

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S

SMILES:

S(=O)(=O)(Nc1nccc(c1)C)c1ccc(C)c(C)c1C

InChI:

InChI=1/C15H18N2O2S/c1-10-7-8-16-15(9-10)17-20(18,19)14-6-5-11(2)12(3)13(14)4/h5-9H,1-4H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1369 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -3.68207	SlogP: 3.11608	Reactive groups: 0

Topological Properties
Globularity: 0.193259	Sterimol/B1: 2.62543	Sterimol/B2: 3.96293	Sterimol/B3: 4.87353
Sterimol/B4: 6.42862	Sterimol/L: 13.8531

Surface and Volume Properties
Accessible surface: 501.746	Positive charged surface: 297.788	Negative charged surface: 203.958	Volume: 276
Hydrophobic surface: 421.597	Hydrophilic surface: 80.149

Pharmacophoric Properties
Hydrogen bond donors: 1	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.