MMsINC Database Search


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

MMsINC code: MMs00262552

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NC(C)c1ccccc1)c1cc(ccc1C)C)C

InChI:

InChI=1/C19H24N2O3S/c1-14-10-11-15(2)18(12-14)21(25(4,23)24)13-19(22)20-16(3)17-8-6-5-7-9-17/h5-12,16H,13H2,1-4H3,(H,20,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0731 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -4.20051	SlogP: 3.04234	Reactive groups: 0

Topological Properties
Globularity: 0.106599	Sterimol/B1: 2.17917	Sterimol/B2: 3.70719	Sterimol/B3: 4.50286
Sterimol/B4: 9.3772	Sterimol/L: 15.8914

Surface and Volume Properties
Accessible surface: 618.206	Positive charged surface: 348.214	Negative charged surface: 269.993	Volume: 349
Hydrophobic surface: 517.499	Hydrophilic surface: 100.707

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.