MMsINC Database Search


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

MMsINC code: MMs00528808

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S₂

SMILES:

s1cccc1S(=O)(=O)N1Cc2c(CC1C(=O)NCC(OCC)=O)cccc2

InChI:

InChI=1/C18H20N2O5S2/c1-2-25-16(21)11-19-18(22)15-10-13-6-3-4-7-14(13)12-20(15)27(23,24)17-8-5-9-26-17/h3-9,15H,2,10-12H2,1H3,(H,19,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.012 kcal/mol

Physical Properties
Molecular Weight: 408.499 g/mol	logS: -4.12317	SlogP: 1.80937	Reactive groups: 1

Topological Properties
Globularity: 0.0484753	Sterimol/B1: 3.0609	Sterimol/B2: 3.32976	Sterimol/B3: 4.25839
Sterimol/B4: 7.82865	Sterimol/L: 18.3115

Surface and Volume Properties
Accessible surface: 602.466	Positive charged surface: 357.606	Negative charged surface: 244.86	Volume: 353.5
Hydrophobic surface: 467.946	Hydrophilic surface: 134.52

Pharmacophoric Properties
Hydrogen bond donors: 1	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.