MMsINC Database Search


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MMsINC code: MMs02713000

Type: Neutral
Formula: C₁₃H₁₁F₂N₃S

SMILES:

S=C(Nc1ccc(F)cc1F)Nc1ncccc1C

InChI:

InChI=1/C13H11F2N3S/c1-8-3-2-6-16-12(8)18-13(19)17-11-5-4-9(14)7-10(11)15/h2-7H,1H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.816 kcal/mol

Physical Properties
Molecular Weight: 279.314 g/mol	logS: -4.27224	SlogP: 3.47712	Reactive groups: 0

Topological Properties
Globularity: 0.0301534	Sterimol/B1: 2.02437	Sterimol/B2: 2.58987	Sterimol/B3: 3.0995
Sterimol/B4: 6.65434	Sterimol/L: 14.8711

Surface and Volume Properties
Accessible surface: 472.049	Positive charged surface: 258.621	Negative charged surface: 213.427	Volume: 240.75
Hydrophobic surface: 388.757	Hydrophilic surface: 83.292

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