MMsINC Database Search


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

MMsINC code: MMs01500499

Type: Neutral
Formula: C₂₄H₂₀O₆S

SMILES:

S1(=O)(=O)c2c(ccc(c2)C(OCCOc2cc(ccc2)CC)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C24H20O6S/c1-2-16-6-5-7-18(14-16)29-12-13-30-24(26)17-10-11-20-22(15-17)31(27,28)21-9-4-3-8-19(21)23(20)25/h3-11,14-15H,2,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.122 kcal/mol

Physical Properties
Molecular Weight: 436.484 g/mol	logS: -6.99233	SlogP: 3.86197	Reactive groups: 0

Topological Properties
Globularity: 0.0310183	Sterimol/B1: 2.41442	Sterimol/B2: 3.30182	Sterimol/B3: 4.15879
Sterimol/B4: 9.03135	Sterimol/L: 20.5161

Surface and Volume Properties
Accessible surface: 713.028	Positive charged surface: 386.956	Negative charged surface: 326.072	Volume: 391.375
Hydrophobic surface: 552.129	Hydrophilic surface: 160.899

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