MMsINC Database Search


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MMsINC code: MMs03364063

Type: Neutral
Formula: C₁₃H₁₄Cl₄O₃S

SMILES:

Clc1ccccc1OCC(OC(SC(C)C)C(Cl)(Cl)Cl)=O

InChI:

InChI=1/C13H14Cl4O3S/c1-8(2)21-12(13(15,16)17)20-11(18)7-19-10-6-4-3-5-9(10)14/h3-6,8,12H,7H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4473 kcal/mol

Physical Properties
Molecular Weight: 392.13 g/mol	logS: -6.51251	SlogP: 5.5198	Reactive groups: 1

Topological Properties
Globularity: 0.0421574	Sterimol/B1: 2.25798	Sterimol/B2: 3.3264	Sterimol/B3: 4.7093
Sterimol/B4: 7.50312	Sterimol/L: 15.772

Surface and Volume Properties
Accessible surface: 589.855	Positive charged surface: 230.485	Negative charged surface: 359.37	Volume: 311.375
Hydrophobic surface: 355.822	Hydrophilic surface: 234.033

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.