MMsINC Database Search


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MMsINC code: MMs02584177

Type: Neutral
Formula: C₂₀H₁₆FN₃O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2C)c1ccc(F)cc1

InChI:

InChI=1/C20H16FN3O2S/c1-14-3-2-12-24-13-19(22-20(14)24)15-4-8-17(9-5-15)23-27(25,26)18-10-6-16(21)7-11-18/h2-13,23H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7347 kcal/mol

Physical Properties
Molecular Weight: 381.431 g/mol	logS: -4.98467	SlogP: 4.3776	Reactive groups: 0

Topological Properties
Globularity: 0.119308	Sterimol/B1: 2.8098	Sterimol/B2: 3.21841	Sterimol/B3: 6.02173
Sterimol/B4: 6.2308	Sterimol/L: 16.3424

Surface and Volume Properties
Accessible surface: 618.058	Positive charged surface: 311.915	Negative charged surface: 306.143	Volume: 338
Hydrophobic surface: 514.609	Hydrophilic surface: 103.449

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.