MMsINC Database Search


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

MMsINC code: MMs03237839

Type: Neutral
Formula: C₁₉H₂₄N₂O₄S

SMILES:

S(OCCCc1cccnc1)(=O)N(C(Oc1cc(ccc1)C(C)C)=O)C

InChI:

InChI=1/C19H24N2O4S/c1-15(2)17-9-4-10-18(13-17)25-19(22)21(3)26(23)24-12-6-8-16-7-5-11-20-14-16/h4-5,7,9-11,13-15H,6,8,12H2,1-3H3/t26-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8867 kcal/mol

Physical Properties
Molecular Weight: 376.477 g/mol	logS: -4.37076	SlogP: 3.86367	Reactive groups: 0

Topological Properties
Globularity: 0.036982	Sterimol/B1: 2.58176	Sterimol/B2: 3.35317	Sterimol/B3: 4.93691
Sterimol/B4: 5.05714	Sterimol/L: 21.6703

Surface and Volume Properties
Accessible surface: 687.352	Positive charged surface: 486.22	Negative charged surface: 201.132	Volume: 358.625
Hydrophobic surface: 554.796	Hydrophilic surface: 132.556

Pharmacophoric Properties
Hydrogen bond donors: 0	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.