MMsINC Database Search


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MMsINC code: MMs02098172

Type: Neutral
Formula: C₁₆H₁₄Cl₄O₃S

SMILES:

Clc1cc(Cl)ccc1CS(=O)(=O)CC(O)(C)c1cc(Cl)c(Cl)cc1

InChI:

InChI=1/C16H14Cl4O3S/c1-16(21,11-3-5-13(18)15(20)6-11)9-24(22,23)8-10-2-4-12(17)7-14(10)19/h2-7,21H,8-9H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2681 kcal/mol

Physical Properties
Molecular Weight: 428.163 g/mol	logS: -6.29934	SlogP: 5.7006	Reactive groups: 0

Topological Properties
Globularity: 0.0812914	Sterimol/B1: 2.00747	Sterimol/B2: 3.2537	Sterimol/B3: 5.89681
Sterimol/B4: 6.47042	Sterimol/L: 19.1309

Surface and Volume Properties
Accessible surface: 608.426	Positive charged surface: 214.046	Negative charged surface: 394.38	Volume: 336
Hydrophobic surface: 529.317	Hydrophilic surface: 79.109

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.