MMsINC Database Search


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

MMsINC code: MMs02782596

Type: Neutral
Formula: C₁₉H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(ccc1OC)C)c1cc(cc(c1)C)C)C

InChI:

InChI=1/C19H24N2O4S/c1-13-6-7-18(25-4)17(11-13)20-19(22)12-21(26(5,23)24)16-9-14(2)8-15(3)10-16/h6-11H,12H2,1-5H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.906 kcal/mol

Physical Properties
Molecular Weight: 376.477 g/mol	logS: -4.76701	SlogP: 3.02516	Reactive groups: 0

Topological Properties
Globularity: 0.209176	Sterimol/B1: 2.25304	Sterimol/B2: 3.92962	Sterimol/B3: 6.5542
Sterimol/B4: 9.1381	Sterimol/L: 15.5949

Surface and Volume Properties
Accessible surface: 648.029	Positive charged surface: 412.52	Negative charged surface: 235.508	Volume: 355.625
Hydrophobic surface: 552.625	Hydrophilic surface: 95.404

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.