MMsINC Database Search


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MMsINC code: MMs00773816

Type: Neutral
Formula: C₁₆H₁₆Cl₂O₃S

SMILES:

Clc1ccc(cc1)CS(=O)CC(O)COc1ccc(Cl)cc1

InChI:

InChI=1/C16H16Cl2O3S/c17-13-3-1-12(2-4-13)10-22(20)11-15(19)9-21-16-7-5-14(18)6-8-16/h1-8,15,19H,9-11H2/t15-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.213 kcal/mol

Physical Properties
Molecular Weight: 359.273 g/mol	logS: -4.72985	SlogP: 3.9484	Reactive groups: 0

Topological Properties
Globularity: 0.0394683	Sterimol/B1: 2.44143	Sterimol/B2: 3.71371	Sterimol/B3: 3.78428
Sterimol/B4: 4.88979	Sterimol/L: 21.548

Surface and Volume Properties
Accessible surface: 607.958	Positive charged surface: 299.094	Negative charged surface: 308.864	Volume: 312.25
Hydrophobic surface: 543.772	Hydrophilic surface: 64.186

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.