MMsINC Database Search


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

MMsINC code: MMs01242111

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C19H22N2O3S/c1-14-5-10-18(15(2)13-14)20-19(22)16-6-8-17(9-7-16)25(23,24)21-11-3-4-12-21/h5-10,13H,3-4,11-12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7166 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.4552	SlogP: 3.34024	Reactive groups: 0

Topological Properties
Globularity: 0.056881	Sterimol/B1: 3.2218	Sterimol/B2: 3.82586	Sterimol/B3: 5.08659
Sterimol/B4: 5.39213	Sterimol/L: 18.5866

Surface and Volume Properties
Accessible surface: 622.261	Positive charged surface: 376.163	Negative charged surface: 246.098	Volume: 338.25
Hydrophobic surface: 531.926	Hydrophilic surface: 90.335

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.