MMsINC Database Search


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MMsINC code: MMs01271219

Type: Neutral
Formula: C₁₃H₈Cl₂F₃NO₂S

SMILES:

Clc1c(S(=O)(=O)Nc2cc(ccc2)C(F)(F)F)cccc1Cl

InChI:

InChI=1/C13H8Cl2F3NO2S/c14-10-5-2-6-11(12(10)15)22(20,21)19-9-4-1-3-8(7-9)13(16,17)18/h1-7,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8825 kcal/mol

Physical Properties
Molecular Weight: 370.178 g/mol	logS: -5.57185	SlogP: 5.1245	Reactive groups: 0

Topological Properties
Globularity: 0.305932	Sterimol/B1: 2.99853	Sterimol/B2: 3.27476	Sterimol/B3: 5.97077
Sterimol/B4: 6.66772	Sterimol/L: 11.3485

Surface and Volume Properties
Accessible surface: 494.69	Positive charged surface: 149.637	Negative charged surface: 345.053	Volume: 266.75
Hydrophobic surface: 318.97	Hydrophilic surface: 175.72

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.