MMsINC Database Search


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

MMsINC code: MMs01532054

Type: Neutral
Formula: C₂₀H₂₃NO₇S

SMILES:

S1(=O)(=O)CC(N(C(=O)COC(=O)C2=Cc3c(OC2=O)cccc3)CC(C)C)CC1

InChI:

InChI=1/C20H23NO7S/c1-13(2)10-21(15-7-8-29(25,26)12-15)18(22)11-27-19(23)16-9-14-5-3-4-6-17(14)28-20(16)24/h3-6,9,13,15H,7-8,10-12H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3602 kcal/mol

Physical Properties
Molecular Weight: 421.47 g/mol	logS: -4.44787	SlogP: 1.2039	Reactive groups: 0

Topological Properties
Globularity: 0.0492756	Sterimol/B1: 2.35111	Sterimol/B2: 4.00326	Sterimol/B3: 5.30041
Sterimol/B4: 8.16478	Sterimol/L: 18.532

Surface and Volume Properties
Accessible surface: 665.768	Positive charged surface: 370.39	Negative charged surface: 295.379	Volume: 371.875
Hydrophobic surface: 443.554	Hydrophilic surface: 222.214

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.