MMsINC Database Search


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MMsINC code: MMs00522442

Type: Neutral
Formula: C₁₁H₁₁F₂N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccc(F)cc1F)c1cn(nc1C)C

InChI:

InChI=1/C11H11F2N3O2S/c1-7-11(6-16(2)14-7)19(17,18)15-10-4-3-8(12)5-9(10)13/h3-6,15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1951 kcal/mol

Physical Properties
Molecular Weight: 287.29 g/mol	logS: -2.28012	SlogP: 2.16672	Reactive groups: 0

Topological Properties
Globularity: 0.143796	Sterimol/B1: 2.16125	Sterimol/B2: 2.25451	Sterimol/B3: 5.66478
Sterimol/B4: 6.79627	Sterimol/L: 12.6114

Surface and Volume Properties
Accessible surface: 458.848	Positive charged surface: 238.976	Negative charged surface: 219.872	Volume: 228.875
Hydrophobic surface: 354.84	Hydrophilic surface: 104.008

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.