MMsINC Database Search


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MMsINC code: MMs01638712

Type: Neutral
Formula: C₁₉H₁₆F₂N₂O₂S

SMILES:

S=C1NC(C(C(=O)c2ccccc2)=C(N1)C)c1ccccc1OC(F)F

InChI:

InChI=1/C19H16F2N2O2S/c1-11-15(17(24)12-7-3-2-4-8-12)16(23-19(26)22-11)13-9-5-6-10-14(13)25-18(20)21/h2-10,16,18H,1H3,(H2,22,23,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1264 kcal/mol

Physical Properties
Molecular Weight: 374.411 g/mol	logS: -5.55953	SlogP: 4.4791	Reactive groups: 1

Topological Properties
Globularity: 0.246743	Sterimol/B1: 2.42171	Sterimol/B2: 2.48607	Sterimol/B3: 6.12032
Sterimol/B4: 9.29826	Sterimol/L: 13.4506

Surface and Volume Properties
Accessible surface: 548.659	Positive charged surface: 264.264	Negative charged surface: 284.396	Volume: 328.625
Hydrophobic surface: 351.874	Hydrophilic surface: 196.785

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.