MMsINC Database Search


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MMsINC code: MMs01605632

Type: Neutral
Formula: C₁₃H₉F₂N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc2[nH]ncc2cc1)c1cc(F)c(F)cc1

InChI:

InChI=1/C13H9F2N3O2S/c14-11-4-3-10(6-12(11)15)21(19,20)18-9-2-1-8-7-16-17-13(8)5-9/h1-7,18H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6702 kcal/mol

Physical Properties
Molecular Weight: 309.296 g/mol	logS: -3.9194	SlogP: 2.6419	Reactive groups: 0

Topological Properties
Globularity: 0.227869	Sterimol/B1: 2.82972	Sterimol/B2: 3.58137	Sterimol/B3: 4.99948
Sterimol/B4: 5.98079	Sterimol/L: 12.2874

Surface and Volume Properties
Accessible surface: 471.075	Positive charged surface: 228.373	Negative charged surface: 236.886	Volume: 241.875
Hydrophobic surface: 329.668	Hydrophilic surface: 141.407

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.