MMsINC Database Search


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

MMsINC code: MMs02222105

Type: Neutral
Formula: C₁₈H₁₈O₆S

SMILES:

S(=O)(=O)(c1ccccc1C(OCC)=O)c1ccccc1C(OCC)=O

InChI:

InChI=1/C18H18O6S/c1-3-23-17(19)13-9-5-7-11-15(13)25(21,22)16-12-8-6-10-14(16)18(20)24-4-2/h5-12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.046 kcal/mol

Physical Properties
Molecular Weight: 362.402 g/mol	logS: -4.76731	SlogP: 2.8728	Reactive groups: 0

Topological Properties
Globularity: 0.184978	Sterimol/B1: 2.45217	Sterimol/B2: 5.65757	Sterimol/B3: 6.3524
Sterimol/B4: 6.45054	Sterimol/L: 15.1508

Surface and Volume Properties
Accessible surface: 575.632	Positive charged surface: 358.758	Negative charged surface: 216.873	Volume: 319.125
Hydrophobic surface: 455.371	Hydrophilic surface: 120.261

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.