MMsINC Database Search


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MMsINC code: MMs00286729

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCC)c1cc(C)c(cc1)C)c1ccccc1

InChI:

InChI=1/C18H22N2O3S/c1-4-19-18(21)13-20(16-11-10-14(2)15(3)12-16)24(22,23)17-8-6-5-7-9-17/h5-12H,4,13H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2365 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -4.56992	SlogP: 2.63484	Reactive groups: 0

Topological Properties
Globularity: 0.212462	Sterimol/B1: 2.47112	Sterimol/B2: 2.48184	Sterimol/B3: 6.4548
Sterimol/B4: 8.95648	Sterimol/L: 14.1183

Surface and Volume Properties
Accessible surface: 582.009	Positive charged surface: 355.701	Negative charged surface: 226.309	Volume: 331
Hydrophobic surface: 470.628	Hydrophilic surface: 111.381

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.