MMsINC Database Search


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MMsINC code: MMs01745344

Type: Neutral
Formula: C₁₈H₁₂FN₃OS

SMILES:

S1\C(=C/c2c3c([nH]c2)cccc3)\C(=O)N=C1Nc1ccc(F)cc1

InChI:

InChI=1/C18H12FN3OS/c19-12-5-7-13(8-6-12)21-18-22-17(23)16(24-18)9-11-10-20-15-4-2-1-3-14(11)15/h1-10,20H,(H,21,22,23)/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1663 kcal/mol

Physical Properties
Molecular Weight: 337.378 g/mol	logS: -5.59417	SlogP: 4.3894	Reactive groups: 0

Topological Properties
Globularity: 0.00891783	Sterimol/B1: 2.15216	Sterimol/B2: 3.14358	Sterimol/B3: 3.29127
Sterimol/B4: 5.36801	Sterimol/L: 19.0741

Surface and Volume Properties
Accessible surface: 553.924	Positive charged surface: 264.422	Negative charged surface: 284.254	Volume: 297.75
Hydrophobic surface: 398.656	Hydrophilic surface: 155.268

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.