MMsINC Database Search


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MMsINC code: MMs02143259

Type: Neutral
Formula: C₁₅H₁₂FN₃O₂S

SMILES:

S(=O)(=O)(Nc1c2cc(nnc2ccc1)C)c1ccc(F)cc1

InChI:

InChI=1/C15H12FN3O2S/c1-10-9-13-14(18-17-10)3-2-4-15(13)19-22(20,21)12-7-5-11(16)6-8-12/h2-9,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8715 kcal/mol

Physical Properties
Molecular Weight: 317.344 g/mol	logS: -4.23645	SlogP: 2.87812	Reactive groups: 0

Topological Properties
Globularity: 0.265945	Sterimol/B1: 2.49676	Sterimol/B2: 4.08722	Sterimol/B3: 5.20975
Sterimol/B4: 7.73544	Sterimol/L: 12.2774

Surface and Volume Properties
Accessible surface: 500.403	Positive charged surface: 234.272	Negative charged surface: 261.969	Volume: 268.25
Hydrophobic surface: 376.867	Hydrophilic surface: 123.536

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.