MMsINC Database Search


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MMsINC code: MMs00083993

Type: Neutral
Formula: C₁₄H₉FN₂S

SMILES:

s1cc(nc1-c1ccncc1)-c1ccc(F)cc1

InChI:

InChI=1/C14H9FN2S/c15-12-3-1-10(2-4-12)13-9-18-14(17-13)11-5-7-16-8-6-11/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6013 kcal/mol

Physical Properties
Molecular Weight: 256.304 g/mol	logS: -4.37219	SlogP: 4.0112	Reactive groups: 0

Topological Properties
Globularity: 4.89961e-07	Sterimol/B1: 2.18266	Sterimol/B2: 2.18734	Sterimol/B3: 3.18643
Sterimol/B4: 5.84384	Sterimol/L: 14.9417

Surface and Volume Properties
Accessible surface: 454.968	Positive charged surface: 236.691	Negative charged surface: 218.276	Volume: 235
Hydrophobic surface: 426.161	Hydrophilic surface: 28.807

Pharmacophoric Properties
Hydrogen bond donors: 0	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.