MMsINC Database Search


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MMsINC code: MMs02154549

Type: Neutral
Formula: C₁₅H₁₄Cl₂O₄S

SMILES:

Clc1ccc(OCC(O)CS(=O)(=O)c2ccc(Cl)cc2)cc1

InChI:

InChI=1/C15H14Cl2O4S/c16-11-1-5-14(6-2-11)21-9-13(18)10-22(19,20)15-7-3-12(17)4-8-15/h1-8,13,18H,9-10H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.019 kcal/mol

Physical Properties
Molecular Weight: 361.245 g/mol	logS: -4.63633	SlogP: 3.207	Reactive groups: 0

Topological Properties
Globularity: 0.053968	Sterimol/B1: 3.19332	Sterimol/B2: 3.42357	Sterimol/B3: 3.92617
Sterimol/B4: 5.26743	Sterimol/L: 19.2337

Surface and Volume Properties
Accessible surface: 580.939	Positive charged surface: 241.414	Negative charged surface: 339.525	Volume: 300.25
Hydrophobic surface: 485.004	Hydrophilic surface: 95.935

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.