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MMsINC code: MMs02557143

Type: Neutral
Formula: C₁₈H₁₄F₂N₄O₄S

SMILES:

S(=O)(=O)(Nc1ncnc(OC)c1)c1ccc(NC(=O)c2c(F)cccc2F)cc1

InChI:

InChI=1/C18H14F2N4O4S/c1-28-16-9-15(21-10-22-16)24-29(26,27)12-7-5-11(6-8-12)23-18(25)17-13(19)3-2-4-14(17)20/h2-10H,1H3,(H,23,25)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9455 kcal/mol

Physical Properties
Molecular Weight: 420.396 g/mol	logS: -5.18243	SlogP: 2.8165	Reactive groups: 0

Topological Properties
Globularity: 0.069002	Sterimol/B1: 2.08073	Sterimol/B2: 3.50427	Sterimol/B3: 4.2395
Sterimol/B4: 9.16394	Sterimol/L: 18.4177

Surface and Volume Properties
Accessible surface: 638.623	Positive charged surface: 356.112	Negative charged surface: 282.511	Volume: 342.375
Hydrophobic surface: 455.818	Hydrophilic surface: 182.805

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.