MMsINC Database Search


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

MMsINC code: MMs01514926

Type: Neutral
Formula: C₁₆H₁₉NO₂S

SMILES:

S(=O)(=O)(N(Cc1ccccc1C)C)c1ccc(cc1)C

InChI:

InChI=1/C16H19NO2S/c1-13-8-10-16(11-9-13)20(18,19)17(3)12-15-7-5-4-6-14(15)2/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7302 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -4.01418	SlogP: 3.39054	Reactive groups: 0

Topological Properties
Globularity: 0.197887	Sterimol/B1: 3.65857	Sterimol/B2: 3.82562	Sterimol/B3: 4.02787
Sterimol/B4: 7.02248	Sterimol/L: 12.8808

Surface and Volume Properties
Accessible surface: 491.274	Positive charged surface: 301.722	Negative charged surface: 189.552	Volume: 281.875
Hydrophobic surface: 429.131	Hydrophilic surface: 62.143

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.