MMsINC Database Search


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

MMsINC code: MMs01612368

Type: Neutral
Formula: C₂₀H₂₁NO₇S

SMILES:

S(=O)(=O)(N1CCc2cc(ccc12)C(=O)COC(=O)c1cc(OC)ccc1O)CC

InChI:

InChI=1/C20H21NO7S/c1-3-29(25,26)21-9-8-13-10-14(4-6-17(13)21)19(23)12-28-20(24)16-11-15(27-2)5-7-18(16)22/h4-7,10-11,22H,3,8-9,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.639 kcal/mol

Physical Properties
Molecular Weight: 419.454 g/mol	logS: -3.97893	SlogP: 2.15267	Reactive groups: 0

Topological Properties
Globularity: 0.0153984	Sterimol/B1: 2.48342	Sterimol/B2: 2.85764	Sterimol/B3: 4.08704
Sterimol/B4: 7.35603	Sterimol/L: 20.7163

Surface and Volume Properties
Accessible surface: 678.693	Positive charged surface: 432.726	Negative charged surface: 245.967	Volume: 369.375
Hydrophobic surface: 482.53	Hydrophilic surface: 196.163

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.