MMsINC Database Search


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MMsINC code: MMs01712573

Type: Neutral
Formula: C₁₂H₉ClF₂N₂O₂S

SMILES:

Clc1cc(S(=O)(=O)NNc2ccc(F)cc2F)ccc1

InChI:

InChI=1/C12H9ClF2N2O2S/c13-8-2-1-3-10(6-8)20(18,19)17-16-12-5-4-9(14)7-11(12)15/h1-7,16-17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7634 kcal/mol

Physical Properties
Molecular Weight: 318.731 g/mol	logS: -4.3509	SlogP: 2.9236	Reactive groups: 0

Topological Properties
Globularity: 0.0528044	Sterimol/B1: 2.16236	Sterimol/B2: 4.53595	Sterimol/B3: 4.71217
Sterimol/B4: 5.40079	Sterimol/L: 14.4836

Surface and Volume Properties
Accessible surface: 492.446	Positive charged surface: 183.066	Negative charged surface: 309.38	Volume: 246.375
Hydrophobic surface: 403.216	Hydrophilic surface: 89.23

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.