MMsINC Database Search


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

MMsINC code: MMs00441481

Type: Neutral
Formula: C₂₂H₂₈O₄S

SMILES:

s1ccc(C)c1C(C1C(=O)CC(CC1=O)(C)C)C=1C(=O)CC(CC=1O)(C)C

InChI:

InChI=1/C22H28O4S/c1-12-6-7-27-20(12)19(17-13(23)8-21(2,3)9-14(17)24)18-15(25)10-22(4,5)11-16(18)26/h6-7,17,19,25H,8-11H2,1-5H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.724 kcal/mol

Physical Properties
Molecular Weight: 388.528 g/mol	logS: -4.49141	SlogP: 4.91572	Reactive groups: 1

Topological Properties
Globularity: 0.166389	Sterimol/B1: 2.61649	Sterimol/B2: 3.45129	Sterimol/B3: 5.90344
Sterimol/B4: 8.02372	Sterimol/L: 14.7307

Surface and Volume Properties
Accessible surface: 587.129	Positive charged surface: 362.195	Negative charged surface: 224.934	Volume: 373.375
Hydrophobic surface: 454.058	Hydrophilic surface: 133.071

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00441482
ASINEX-ZINC05635006