MMsINC Database Search


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MMsINC code: MMs02712187

Type: Neutral
Formula: C₁₂H₁₀FN₃S

SMILES:

S=C(Nc1cc(F)ccc1)Nc1cccnc1

InChI:

InChI=1/C12H10FN3S/c13-9-3-1-4-10(7-9)15-12(17)16-11-5-2-6-14-8-11/h1-8H,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.372 kcal/mol

Physical Properties
Molecular Weight: 247.297 g/mol	logS: -3.50553	SlogP: 3.0296	Reactive groups: 0

Topological Properties
Globularity: 0.0271636	Sterimol/B1: 2.50815	Sterimol/B2: 2.54839	Sterimol/B3: 3.06603
Sterimol/B4: 5.27348	Sterimol/L: 14.3074

Surface and Volume Properties
Accessible surface: 445.22	Positive charged surface: 255.37	Negative charged surface: 189.849	Volume: 218.625
Hydrophobic surface: 345.236	Hydrophilic surface: 99.984

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.