MMsINC Database Search


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

MMsINC code: MMs02934700

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)c1ccc(OCC(=O)NCC=C)cc1

InChI:

InChI=1/C19H22N2O4S/c1-3-13-20-19(22)14-25-17-9-11-18(12-10-17)26(23,24)21-15(2)16-7-5-4-6-8-16/h3-12,15,21H,1,13-14H2,2H3,(H,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4087 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -4.03715	SlogP: 2.5026	Reactive groups: 0

Topological Properties
Globularity: 0.0404707	Sterimol/B1: 2.55306	Sterimol/B2: 4.27527	Sterimol/B3: 5.12287
Sterimol/B4: 6.02751	Sterimol/L: 20.504

Surface and Volume Properties
Accessible surface: 659.932	Positive charged surface: 365.516	Negative charged surface: 294.416	Volume: 351.125
Hydrophobic surface: 447.952	Hydrophilic surface: 211.98

Pharmacophoric Properties
Hydrogen bond donors: 2	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.