MMsINC Database Search


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

MMsINC code: MMs02737698

Type: Neutral
Formula: C₁₈H₁₈O₆S₂

SMILES:

S(=O)(=O)(CC(=O)C)c1ccc(cc1)-c1ccc(S(=O)(=O)CC(=O)C)cc1

InChI:

InChI=1/C18H18O6S2/c1-13(19)11-25(21,22)17-7-3-15(4-8-17)16-5-9-18(10-6-16)26(23,24)12-14(2)20/h3-10H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7561 kcal/mol

Physical Properties
Molecular Weight: 394.468 g/mol	logS: -4.77006	SlogP: 2.079	Reactive groups: 1

Topological Properties
Globularity: 0.0497849	Sterimol/B1: 2.24703	Sterimol/B2: 3.62142	Sterimol/B3: 3.63384
Sterimol/B4: 5.67322	Sterimol/L: 20.3993

Surface and Volume Properties
Accessible surface: 637.664	Positive charged surface: 304.441	Negative charged surface: 323.006	Volume: 339.625
Hydrophobic surface: 455.627	Hydrophilic surface: 182.037

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.