MMsINC Database Search


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MMsINC code: MMs02099921

Type: Neutral
Formula: C₁₆H₁₄ClF₃N₂O₂S

SMILES:

Clc1cc(cnc1/C(/S(=O)(=O)c1ccccc1)=C\N(C)C)C(F)(F)F

InChI:

InChI=1/C16H14ClF3N2O2S/c1-22(2)10-14(25(23,24)12-6-4-3-5-7-12)15-13(17)8-11(9-21-15)16(18,19)20/h3-10H,1-2H3/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.719 kcal/mol

Physical Properties
Molecular Weight: 390.813 g/mol	logS: -4.2151	SlogP: 4.3992	Reactive groups: 0

Topological Properties
Globularity: 0.200808	Sterimol/B1: 2.46206	Sterimol/B2: 4.54451	Sterimol/B3: 5.97693
Sterimol/B4: 7.37909	Sterimol/L: 12.3436

Surface and Volume Properties
Accessible surface: 550.251	Positive charged surface: 261.917	Negative charged surface: 288.334	Volume: 313
Hydrophobic surface: 390.844	Hydrophilic surface: 159.407

Pharmacophoric Properties
Hydrogen bond donors: 0	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.