MMsINC Database Search


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MMsINC code: MMs02008370

Type: Neutral
Formula: C₁₉H₁₅FN₄O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1C)-c1nc2n(c1)C=CC=N2)c1ccc(F)cc1

InChI:

InChI=1/C19H15FN4O2S/c1-13-3-4-14(18-12-24-10-2-9-21-19(24)22-18)11-17(13)23-27(25,26)16-7-5-15(20)6-8-16/h2-12,23H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7732 kcal/mol

Physical Properties
Molecular Weight: 382.419 g/mol	logS: -5.57557	SlogP: 3.98502	Reactive groups: 0

Topological Properties
Globularity: 0.133189	Sterimol/B1: 2.34573	Sterimol/B2: 4.11971	Sterimol/B3: 4.85179
Sterimol/B4: 8.27612	Sterimol/L: 15.5476

Surface and Volume Properties
Accessible surface: 595.606	Positive charged surface: 301.468	Negative charged surface: 294.138	Volume: 329.875
Hydrophobic surface: 434.062	Hydrophilic surface: 161.544

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.