MMsINC Database Search


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MMsINC code: MMs01460785

Type: Neutral
Formula: C₁₇H₁₂FN₃OS

SMILES:

S(C(C#N)C)C1=Nc2c(cccc2)C(=O)N1c1ccccc1F

InChI:

InChI=1/C17H12FN3OS/c1-11(10-19)23-17-20-14-8-4-2-6-12(14)16(22)21(17)15-9-5-3-7-13(15)18/h2-9,11H,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5265 kcal/mol

Physical Properties
Molecular Weight: 325.367 g/mol	logS: -5.95672	SlogP: 4.11888	Reactive groups: 0

Topological Properties
Globularity: 0.112014	Sterimol/B1: 2.36292	Sterimol/B2: 3.52892	Sterimol/B3: 4.30396
Sterimol/B4: 9.43256	Sterimol/L: 14.1237

Surface and Volume Properties
Accessible surface: 535.529	Positive charged surface: 271.736	Negative charged surface: 263.793	Volume: 290
Hydrophobic surface: 406.795	Hydrophilic surface: 128.734

Pharmacophoric Properties
Hydrogen bond donors: 0	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.