MMsINC Database Search


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

MMsINC code: MMs00863140

Type: Neutral
Formula: C₁₉H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(ccc1OC)C)c1cccc(C)c1C)C

InChI:

InChI=1/C19H24N2O4S/c1-13-9-10-18(25-4)16(11-13)20-19(22)12-21(26(5,23)24)17-8-6-7-14(2)15(17)3/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)=109 kcal/mol

Physical Properties
Molecular Weight: 376.477 g/mol	logS: -4.45356	SlogP: 3.02516	Reactive groups: 0

Topological Properties
Globularity: 0.136146	Sterimol/B1: 2.0213	Sterimol/B2: 4.32426	Sterimol/B3: 5.70472
Sterimol/B4: 8.66473	Sterimol/L: 15.7578

Surface and Volume Properties
Accessible surface: 621.73	Positive charged surface: 398.341	Negative charged surface: 223.388	Volume: 355.25
Hydrophobic surface: 537.779	Hydrophilic surface: 83.951

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.