MMsINC Database Search


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MMsINC code: MMs01459575

Type: Neutral
Formula: C₁₇H₁₂FN₃OS

SMILES:

S(C(C#N)C)C1=Nc2c(cccc2)C(=O)N1c1ccc(F)cc1

InChI:

InChI=1/C17H12FN3OS/c1-11(10-19)23-17-20-15-5-3-2-4-14(15)16(22)21(17)13-8-6-12(18)7-9-13/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)=68.9708 kcal/mol

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

Topological Properties
Globularity: 0.107321	Sterimol/B1: 2.35686	Sterimol/B2: 3.28962	Sterimol/B3: 4.3035
Sterimol/B4: 9.46894	Sterimol/L: 14.4139

Surface and Volume Properties
Accessible surface: 536.093	Positive charged surface: 278.408	Negative charged surface: 257.685	Volume: 288.75
Hydrophobic surface: 404.011	Hydrophilic surface: 132.082

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.