MMsINC Database Search


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MMsINC code: MMs01253748

Type: Neutral
Formula: C₁₆H₁₂F₂N₂OS

SMILES:

S(CC(=O)c1cc(F)c(F)cc1)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C16H12F2N2OS/c1-9-2-5-13-14(6-9)20-16(19-13)22-8-15(21)10-3-4-11(17)12(18)7-10/h2-7H,8H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3271 kcal/mol

Physical Properties
Molecular Weight: 318.347 g/mol	logS: -6.59085	SlogP: 4.12452	Reactive groups: 0

Topological Properties
Globularity: 0.00467639	Sterimol/B1: 2.37737	Sterimol/B2: 2.51218	Sterimol/B3: 2.53493
Sterimol/B4: 6.83513	Sterimol/L: 16.9524

Surface and Volume Properties
Accessible surface: 547.268	Positive charged surface: 273.19	Negative charged surface: 274.078	Volume: 276.875
Hydrophobic surface: 426.083	Hydrophilic surface: 121.185

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.