MMsINC Database Search


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MMsINC code: MMs01517581

Type: Neutral
Formula: C₁₃H₁₁ClFNO₂S

SMILES:

Clc1cc(NS(=O)(=O)c2ccccc2F)c(cc1)C

InChI:

InChI=1/C13H11ClFNO2S/c1-9-6-7-10(14)8-12(9)16-19(17,18)13-5-3-2-4-11(13)15/h2-8,16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5929 kcal/mol

Physical Properties
Molecular Weight: 299.753 g/mol	logS: -4.23646	SlogP: 3.58832	Reactive groups: 0

Topological Properties
Globularity: 0.273932	Sterimol/B1: 2.4285	Sterimol/B2: 3.01225	Sterimol/B3: 5.73008
Sterimol/B4: 6.59165	Sterimol/L: 12.6936

Surface and Volume Properties
Accessible surface: 456.258	Positive charged surface: 201.286	Negative charged surface: 254.972	Volume: 246
Hydrophobic surface: 377.725	Hydrophilic surface: 78.533

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.