MMsINC Database Search


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MMsINC code: MMs02798720

Type: Neutral
Formula: C₁₇H₁₂FN₃O₂S

SMILES:

s1cccc1C(=O)Nc1ncc(NC(=O)c2cc(F)ccc2)cc1

InChI:

InChI=1/C17H12FN3O2S/c18-12-4-1-3-11(9-12)16(22)20-13-6-7-15(19-10-13)21-17(23)14-5-2-8-24-14/h1-10H,(H,20,22)(H,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0868 kcal/mol

Physical Properties
Molecular Weight: 341.366 g/mol	logS: -4.47963	SlogP: 3.7868	Reactive groups: 0

Topological Properties
Globularity: 0.00995638	Sterimol/B1: 2.097	Sterimol/B2: 3.04109	Sterimol/B3: 3.43933
Sterimol/B4: 4.9114	Sterimol/L: 19.9821

Surface and Volume Properties
Accessible surface: 569.397	Positive charged surface: 278.11	Negative charged surface: 291.288	Volume: 298.625
Hydrophobic surface: 476.852	Hydrophilic surface: 92.545

Pharmacophoric Properties
Hydrogen bond donors: 2	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.