MMsINC Database Search


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

MMsINC code: MMs01378480

Type: Neutral
Formula: C₂₂H₂₂O₄S

SMILES:

S(CC(OCc1cc(OC)c(OC)cc1C)=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H22O4S/c1-15-10-20(24-2)21(25-3)12-18(15)13-26-22(23)14-27-19-9-8-16-6-4-5-7-17(16)11-19/h4-12H,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.987 kcal/mol

Physical Properties
Molecular Weight: 382.48 g/mol	logS: -7.03491	SlogP: 5.26732	Reactive groups: 1

Topological Properties
Globularity: 0.00524995	Sterimol/B1: 1.969	Sterimol/B2: 2.39157	Sterimol/B3: 2.51217
Sterimol/B4: 8.65179	Sterimol/L: 21.7608

Surface and Volume Properties
Accessible surface: 683.465	Positive charged surface: 434.969	Negative charged surface: 237.88	Volume: 367.25
Hydrophobic surface: 594.306	Hydrophilic surface: 89.159

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.