MMsINC Database Search


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

MMsINC code: MMs00207049

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C19H22N2O3S/c1-14-5-8-17(13-15(14)2)20-19(22)16-6-9-18(10-7-16)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)=74.8757 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.76865	SlogP: 3.34024	Reactive groups: 0

Topological Properties
Globularity: 0.0452945	Sterimol/B1: 3.52674	Sterimol/B2: 3.57266	Sterimol/B3: 5.02776
Sterimol/B4: 5.08643	Sterimol/L: 18.675

Surface and Volume Properties
Accessible surface: 619.653	Positive charged surface: 374.269	Negative charged surface: 245.383	Volume: 339.5
Hydrophobic surface: 523.654	Hydrophilic surface: 95.999

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.