MMsINC Database Search


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

MMsINC code: MMs02779752

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1ccccc1C(OCC)=O)C)c1ccccc1)C

InChI:

InChI=1/C19H22N2O5S/c1-4-26-19(23)16-12-8-9-13-17(16)20-18(22)14(2)21(27(3,24)25)15-10-6-5-7-11-15/h5-14H,4H2,1-3H3,(H,20,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.358 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -4.33102	SlogP: 2.6565	Reactive groups: 0

Topological Properties
Globularity: 0.149711	Sterimol/B1: 3.3099	Sterimol/B2: 4.43103	Sterimol/B3: 5.83618
Sterimol/B4: 7.32902	Sterimol/L: 16.1948

Surface and Volume Properties
Accessible surface: 637.198	Positive charged surface: 368.063	Negative charged surface: 269.135	Volume: 354.25
Hydrophobic surface: 493.958	Hydrophilic surface: 143.24

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