MMsINC Database Search


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

MMsINC code: MMs03160345

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(O)=O)c1ccc(cc1)C(C)C)C

InChI:

InChI=1/C19H22N2O5S/c1-13(2)14-8-10-15(11-9-14)21(27(3,25)26)12-18(22)20-17-7-5-4-6-16(17)19(23)24/h4-11,13H,12H2,1-3H3,(H,20,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5171 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -4.76863	SlogP: 2.9129	Reactive groups: 0

Topological Properties
Globularity: 0.0747755	Sterimol/B1: 3.72898	Sterimol/B2: 4.22798	Sterimol/B3: 4.54158
Sterimol/B4: 7.6168	Sterimol/L: 17.1878

Surface and Volume Properties
Accessible surface: 647.876	Positive charged surface: 385.305	Negative charged surface: 262.571	Volume: 358.125
Hydrophobic surface: 441.702	Hydrophilic surface: 206.174

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03160346
PUBCHEM-ZINC04701094