MMsINC Database Search


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

MMsINC code: MMs02368632

Type: Neutral
Formula: C₁₈H₁₈O₆S₂

SMILES:

s1cccc1C(=O)C(C(C(=O)c1sccc1)C(OCC)=O)C(OCC)=O

InChI:

InChI=1/C18H18O6S2/c1-3-23-17(21)13(15(19)11-7-5-9-25-11)14(18(22)24-4-2)16(20)12-8-6-10-26-12/h5-10,13-14H,3-4H2,1-2H3/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9243 kcal/mol

Physical Properties
Molecular Weight: 394.468 g/mol	logS: -4.3861	SlogP: 3.2338	Reactive groups: 0

Topological Properties
Globularity: 0.0697102	Sterimol/B1: 2.76878	Sterimol/B2: 3.52095	Sterimol/B3: 3.54558
Sterimol/B4: 8.18891	Sterimol/L: 13.7002

Surface and Volume Properties
Accessible surface: 626.202	Positive charged surface: 344.143	Negative charged surface: 282.059	Volume: 344.625
Hydrophobic surface: 503.281	Hydrophilic surface: 122.921

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.