MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00114703

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1C)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H18N2O3S/c1-11-4-9-16(12(2)10-11)18-22(20,21)15-7-5-14(6-8-15)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)=63.121 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -3.89056	SlogP: 3.06264	Reactive groups: 0

Topological Properties
Globularity: 0.151631	Sterimol/B1: 2.12864	Sterimol/B2: 4.34786	Sterimol/B3: 4.55838
Sterimol/B4: 8.62089	Sterimol/L: 15.3334

Surface and Volume Properties
Accessible surface: 547.678	Positive charged surface: 308.385	Negative charged surface: 239.293	Volume: 292.625
Hydrophobic surface: 420.908	Hydrophilic surface: 126.77

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.