MMsINC Database Search


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MMsINC code: MMs03589297

Type: Neutral
Formula: C₁₉H₁₅FN₄OS

SMILES:

S(CC1=NC(=O)c2c(N1)cccc2)c1ncc(n1C)-c1ccc(F)cc1

InChI:

InChI=1/C19H15FN4OS/c1-24-16(12-6-8-13(20)9-7-12)10-21-19(24)26-11-17-22-15-5-3-2-4-14(15)18(25)23-17/h2-10H,11H2,1H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2353 kcal/mol

Physical Properties
Molecular Weight: 366.42 g/mol	logS: -6.79732	SlogP: 4.3419	Reactive groups: 0

Topological Properties
Globularity: 0.00463599	Sterimol/B1: 2.24191	Sterimol/B2: 2.62933	Sterimol/B3: 2.69129
Sterimol/B4: 6.0887	Sterimol/L: 20.7715

Surface and Volume Properties
Accessible surface: 597.779	Positive charged surface: 351.538	Negative charged surface: 246.241	Volume: 328
Hydrophobic surface: 469.04	Hydrophilic surface: 128.739

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.