MMsINC Database Search


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MMsINC code: MMs01265941

Type: Neutral
Formula: C₁₅H₁₂ClF₃N₂O₃S

SMILES:

Clc1ccc(cc1S(=O)(=O)Nc1cc(NC(=O)C)ccc1)C(F)(F)F

InChI:

InChI=1/C15H12ClF3N2O3S/c1-9(22)20-11-3-2-4-12(8-11)21-25(23,24)14-7-10(15(17,18)19)5-6-13(14)16/h2-8,21H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5179 kcal/mol

Physical Properties
Molecular Weight: 392.785 g/mol	logS: -5.04701	SlogP: 4.4295	Reactive groups: 0

Topological Properties
Globularity: 0.0717477	Sterimol/B1: 3.87582	Sterimol/B2: 4.22677	Sterimol/B3: 4.2751
Sterimol/B4: 5.26191	Sterimol/L: 15.7152

Surface and Volume Properties
Accessible surface: 553.937	Positive charged surface: 214.188	Negative charged surface: 339.749	Volume: 299.25
Hydrophobic surface: 327.307	Hydrophilic surface: 226.63

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.