MMsINC Database Search


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MMsINC code: MMs03381771

Type: Neutral
Formula: C₁₆H₁₆Cl₂O₄S

SMILES:

Clc1ccccc1CS(=O)(=O)CC(O)COc1ccccc1Cl

InChI:

InChI=1/C16H16Cl2O4S/c17-14-6-2-1-5-12(14)10-23(20,21)11-13(19)9-22-16-8-4-3-7-15(16)18/h1-8,13,19H,9-11H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7284 kcal/mol

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

Topological Properties
Globularity: 0.0463157	Sterimol/B1: 2.66541	Sterimol/B2: 4.16814	Sterimol/B3: 4.39989
Sterimol/B4: 5.25005	Sterimol/L: 19.1662

Surface and Volume Properties
Accessible surface: 602.088	Positive charged surface: 282.207	Negative charged surface: 319.882	Volume: 315
Hydrophobic surface: 520.598	Hydrophilic surface: 81.49

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

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Ions/Tautomers related molecules: no related molecules available.