MMsINC Database Search


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

MMsINC code: MMs02299161

Type: Neutral
Formula: C₁₆H₁₉NO₂S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)CCc1ccccc1

InChI:

InChI=1/C16H19NO2S/c1-17(2)20(18,19)16-12-10-15(11-13-16)9-8-14-6-4-3-5-7-14/h3-7,10-13H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6858 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -3.78974	SlogP: 2.72204	Reactive groups: 0

Topological Properties
Globularity: 0.0378144	Sterimol/B1: 2.35186	Sterimol/B2: 2.5576	Sterimol/B3: 4.43573
Sterimol/B4: 4.88618	Sterimol/L: 17.0648

Surface and Volume Properties
Accessible surface: 537.406	Positive charged surface: 328.534	Negative charged surface: 208.871	Volume: 285.875
Hydrophobic surface: 482.052	Hydrophilic surface: 55.354

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.