MMsINC Database Search


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

MMsINC code: MMs02914942

Type: Neutral
Formula: C₁₄H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(CCCC)CC)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C14H22N2O3S/c1-4-6-11-16(5-2)20(18,19)14-9-7-13(8-10-14)15-12(3)17/h7-10H,4-6,11H2,1-3H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5952 kcal/mol

Physical Properties
Molecular Weight: 298.407 g/mol	logS: -2.8793	SlogP: 2.4557	Reactive groups: 0

Topological Properties
Globularity: 0.0927967	Sterimol/B1: 2.42838	Sterimol/B2: 2.55292	Sterimol/B3: 5.16421
Sterimol/B4: 8.67467	Sterimol/L: 14.8775

Surface and Volume Properties
Accessible surface: 540.392	Positive charged surface: 342.454	Negative charged surface: 197.938	Volume: 288
Hydrophobic surface: 392.12	Hydrophilic surface: 148.272

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.