MMsINC Database Search


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

MMsINC code: MMs01053952

Type: Neutral
Formula: C₁₈H₂₂N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)C)c1c(C(OCC)=O)c(n(C)c1C)C

InChI:

InChI=1/C18H22N2O5S/c1-6-25-18(22)16-11(2)20(5)12(3)17(16)26(23,24)19-15-9-7-14(8-10-15)13(4)21/h7-10,19H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7009 kcal/mol

Physical Properties
Molecular Weight: 378.449 g/mol	logS: -3.03194	SlogP: 3.18124	Reactive groups: 0

Topological Properties
Globularity: 0.307389	Sterimol/B1: 2.12631	Sterimol/B2: 4.09696	Sterimol/B3: 5.82582
Sterimol/B4: 10.3089	Sterimol/L: 14.3316

Surface and Volume Properties
Accessible surface: 600.785	Positive charged surface: 377.888	Negative charged surface: 222.898	Volume: 346.75
Hydrophobic surface: 449.791	Hydrophilic surface: 150.994

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.