MMsINC Database Search


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MMsINC code: MMs02096433

Type: Neutral
Formula: C₁₆H₁₅Cl₃O₃S

SMILES:

Clc1cc(Cl)ccc1CS(=O)(=O)CC(O)(C)c1ccc(Cl)cc1

InChI:

InChI=1/C16H15Cl3O3S/c1-16(20,12-3-6-13(17)7-4-12)10-23(21,22)9-11-2-5-14(18)8-15(11)19/h2-8,20H,9-10H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9878 kcal/mol

Physical Properties
Molecular Weight: 393.718 g/mol	logS: -5.56505	SlogP: 5.0472	Reactive groups: 0

Topological Properties
Globularity: 0.0785873	Sterimol/B1: 2.05596	Sterimol/B2: 3.40445	Sterimol/B3: 4.89171
Sterimol/B4: 5.37605	Sterimol/L: 19.1157

Surface and Volume Properties
Accessible surface: 579.774	Positive charged surface: 225.634	Negative charged surface: 354.14	Volume: 324.25
Hydrophobic surface: 500.886	Hydrophilic surface: 78.888

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.