MMsINC Database Search


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

MMsINC code: MMs03381876

Type: Neutral
Formula: C₁₆H₁₆Cl₂O₄S

SMILES:

Clc1ccccc1OCC(O)CS(=O)(=O)Cc1ccc(Cl)cc1

InChI:

InChI=1/C16H16Cl2O4S/c17-13-7-5-12(6-8-13)10-23(20,21)11-14(19)9-22-16-4-2-1-3-15(16)18/h1-8,14,19H,9-11H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5301 kcal/mol

Physical Properties
Molecular Weight: 375.272 g/mol	logS: -4.58037	SlogP: 3.6145	Reactive groups: 0

Topological Properties
Globularity: 0.0432744	Sterimol/B1: 2.52132	Sterimol/B2: 3.42806	Sterimol/B3: 3.97557
Sterimol/B4: 6.36564	Sterimol/L: 20.3464

Surface and Volume Properties
Accessible surface: 609.632	Positive charged surface: 278.098	Negative charged surface: 331.534	Volume: 316.75
Hydrophobic surface: 522.003	Hydrophilic surface: 87.629

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.