MMsINC Database Search


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MMsINC code: MMs02282350

Type: Neutral
Formula: C₁₃H₁₃Cl₅O₃S

SMILES:

Clc1cc(Cl)ccc1OCC(OC(SC(C)C)C(Cl)(Cl)Cl)=O

InChI:

InChI=1/C13H13Cl5O3S/c1-7(2)22-12(13(16,17)18)21-11(19)6-20-10-4-3-8(14)5-9(10)15/h3-5,7,12H,6H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7969 kcal/mol

Physical Properties
Molecular Weight: 426.575 g/mol	logS: -7.2468	SlogP: 6.1732	Reactive groups: 1

Topological Properties
Globularity: 0.0488317	Sterimol/B1: 2.89511	Sterimol/B2: 3.37787	Sterimol/B3: 4.44368
Sterimol/B4: 7.25906	Sterimol/L: 17.3375

Surface and Volume Properties
Accessible surface: 615.913	Positive charged surface: 209.55	Negative charged surface: 406.363	Volume: 327.375
Hydrophobic surface: 380.868	Hydrophilic surface: 235.045

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.