MMsINC Database Search


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

MMsINC code: MMs01708343

Type: Neutral
Formula: C₁₉H₁₈N₂O₅S

SMILES:

S(=O)(=O)(C)c1ccc(cc1)C(=O)CN1C(=O)C(NC1=O)(C)c1ccccc1

InChI:

InChI=1/C19H18N2O5S/c1-19(14-6-4-3-5-7-14)17(23)21(18(24)20-19)12-16(22)13-8-10-15(11-9-13)27(2,25)26/h3-11H,12H2,1-2H3,(H,20,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1588 kcal/mol

Physical Properties
Molecular Weight: 386.428 g/mol	logS: -4.36954	SlogP: 2.0515	Reactive groups: 0

Topological Properties
Globularity: 0.0528247	Sterimol/B1: 2.16742	Sterimol/B2: 2.50043	Sterimol/B3: 5.2932
Sterimol/B4: 6.32971	Sterimol/L: 19.2112

Surface and Volume Properties
Accessible surface: 612.933	Positive charged surface: 303.171	Negative charged surface: 309.762	Volume: 338.25
Hydrophobic surface: 423.367	Hydrophilic surface: 189.566

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.