MMsINC Database Search


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MMsINC code: MMs00088726

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(C)c(cc1)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H18N2O3S/c1-11-4-5-15(10-12(11)2)18-22(20,21)16-8-6-14(7-9-16)17-13(3)19/h4-10,18H,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7812 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -4.20401	SlogP: 3.06264	Reactive groups: 0

Topological Properties
Globularity: 0.125498	Sterimol/B1: 2.35664	Sterimol/B2: 2.9481	Sterimol/B3: 4.95276
Sterimol/B4: 8.0376	Sterimol/L: 15.552

Surface and Volume Properties
Accessible surface: 545.903	Positive charged surface: 308.579	Negative charged surface: 237.325	Volume: 291.375
Hydrophobic surface: 414.839	Hydrophilic surface: 131.064

Pharmacophoric Properties
Hydrogen bond donors: 2	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.