MMsINC Database Search


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

MMsINC code: MMs01428856

Type: Neutral
Formula: C₂₄H₂₄O₆S

SMILES:

S(Oc1ccccc1C(OCCOc1ccc(cc1)C)=O)(=O)(=O)c1cc(ccc1C)C

InChI:

InChI=1/C24H24O6S/c1-17-9-12-20(13-10-17)28-14-15-29-24(25)21-6-4-5-7-22(21)30-31(26,27)23-16-18(2)8-11-19(23)3/h4-13,16H,14-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.597 kcal/mol

Physical Properties
Molecular Weight: 440.516 g/mol	logS: -6.81697	SlogP: 4.61536	Reactive groups: 0

Topological Properties
Globularity: 0.0577621	Sterimol/B1: 2.79477	Sterimol/B2: 3.88772	Sterimol/B3: 5.25003
Sterimol/B4: 6.01791	Sterimol/L: 20.6291

Surface and Volume Properties
Accessible surface: 726.005	Positive charged surface: 425.59	Negative charged surface: 300.415	Volume: 405.875
Hydrophobic surface: 652.712	Hydrophilic surface: 73.293

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.