MMsINC Database Search


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

MMsINC code: MMs00181147

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(OC)=O)c1cc(C)c(cc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.793 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -4.62444	SlogP: 2.49474	Reactive groups: 0

Topological Properties
Globularity: 0.0784045	Sterimol/B1: 3.18491	Sterimol/B2: 3.3072	Sterimol/B3: 4.66984
Sterimol/B4: 8.61295	Sterimol/L: 17.3556

Surface and Volume Properties
Accessible surface: 641.061	Positive charged surface: 388.75	Negative charged surface: 252.311	Volume: 354
Hydrophobic surface: 529.635	Hydrophilic surface: 111.426

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.