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MMsINC code: MMs02925730

Type: Neutral
Formula: C₁₅H₁₂F₂N₂O₄S

SMILES:

S1C2N(C(=O)C2NC(=O)c2c(F)cccc2F)C(C(O)=O)=C(C1)C

InChI:

InChI=1/C15H12F2N2O4S/c1-6-5-24-14-10(13(21)19(14)11(6)15(22)23)18-12(20)9-7(16)3-2-4-8(9)17/h2-4,10,14H,5H2,1H3,(H,18,20)(H,22,23)/t10-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4881 kcal/mol

Physical Properties
Molecular Weight: 354.333 g/mol	logS: -3.942	SlogP: 1.3369	Reactive groups: 0

Topological Properties
Globularity: 0.137288	Sterimol/B1: 2.81282	Sterimol/B2: 3.2563	Sterimol/B3: 5.42643
Sterimol/B4: 5.64043	Sterimol/L: 14.7037

Surface and Volume Properties
Accessible surface: 535.88	Positive charged surface: 250.361	Negative charged surface: 250.367	Volume: 282.25
Hydrophobic surface: 339.985	Hydrophilic surface: 195.895

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02925731
PUBCHEM-ZINC02785165