MMsINC Database Search


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

MMsINC code: MMs03381880

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.123 kcal/mol

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

Topological Properties
Globularity: 0.0424385	Sterimol/B1: 2.53883	Sterimol/B2: 3.51291	Sterimol/B3: 3.77919
Sterimol/B4: 6.44544	Sterimol/L: 20.3624

Surface and Volume Properties
Accessible surface: 610.452	Positive charged surface: 278.912	Negative charged surface: 331.54	Volume: 314.625
Hydrophobic surface: 525.759	Hydrophilic surface: 84.693

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.