MMsINC Database Search


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MMsINC code: MMs02152178

Type: Neutral
Formula: C₁₇H₁₀F₆N₂O₂S

SMILES:

S(=O)(=O)(\C(=C/Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)\C#N)c1ccccc1

InChI:

InChI=1/C17H10F6N2O2S/c18-16(19,20)11-6-12(17(21,22)23)8-13(7-11)25-10-15(9-24)28(26,27)14-4-2-1-3-5-14/h1-8,10,25H/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3717 kcal/mol

Physical Properties
Molecular Weight: 420.333 g/mol	logS: -5.94496	SlogP: 5.59798	Reactive groups: 0

Topological Properties
Globularity: 0.0773041	Sterimol/B1: 2.29126	Sterimol/B2: 4.63605	Sterimol/B3: 5.55638
Sterimol/B4: 6.18084	Sterimol/L: 16.2431

Surface and Volume Properties
Accessible surface: 604.549	Positive charged surface: 163.4	Negative charged surface: 441.149	Volume: 312.75
Hydrophobic surface: 273.919	Hydrophilic surface: 330.63

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

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Ions/Tautomers related molecules: no related molecules available.