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MMsINC code: MMs02595187

Type: Neutral
Formula: C₁₃H₁₀F₂N₂S

SMILES:

S=C(Nc1cc(F)ccc1)Nc1cc(F)ccc1

InChI:

InChI=1/C13H10F2N2S/c14-9-3-1-5-11(7-9)16-13(18)17-12-6-2-4-10(15)8-12/h1-8H,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.672 kcal/mol

Physical Properties
Molecular Weight: 264.299 g/mol	logS: -5.05865	SlogP: 3.7737	Reactive groups: 0

Topological Properties
Globularity: 0.0264119	Sterimol/B1: 2.43354	Sterimol/B2: 3.12286	Sterimol/B3: 3.15958
Sterimol/B4: 5.01154	Sterimol/L: 14.4021

Surface and Volume Properties
Accessible surface: 457.241	Positive charged surface: 220.629	Negative charged surface: 236.611	Volume: 228
Hydrophobic surface: 374.006	Hydrophilic surface: 83.235

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.