MMsINC Database Search


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MMsINC code: MMs01589614

Type: Neutral
Formula: C₁₄H₁₂ClF₃N₂O₂S

SMILES:

Clc1cc(C(F)(F)F)c(S(=O)(=O)NC(C)c2ccncc2)cc1

InChI:

InChI=1/C14H12ClF3N2O2S/c1-9(10-4-6-19-7-5-10)20-23(21,22)13-3-2-11(15)8-12(13)14(16,17)18/h2-9,20H,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9232 kcal/mol

Physical Properties
Molecular Weight: 364.775 g/mol	logS: -3.85067	SlogP: 4.2003	Reactive groups: 0

Topological Properties
Globularity: 0.331406	Sterimol/B1: 2.52285	Sterimol/B2: 3.16243	Sterimol/B3: 5.34739
Sterimol/B4: 6.61643	Sterimol/L: 12.5334

Surface and Volume Properties
Accessible surface: 513.02	Positive charged surface: 240.291	Negative charged surface: 272.728	Volume: 281.375
Hydrophobic surface: 353.64	Hydrophilic surface: 159.38

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.