MMsINC Database Search


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MMsINC code: MMs01869169

Type: Neutral
Formula: C₁₉H₁₅FN₄S

SMILES:

S(Cc1ccccc1F)c1ncnc2n(ncc12)-c1ccc(cc1)C

InChI:

InChI=1/C19H15FN4S/c1-13-6-8-15(9-7-13)24-18-16(10-23-24)19(22-12-21-18)25-11-14-4-2-3-5-17(14)20/h2-10,12H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7269 kcal/mol

Physical Properties
Molecular Weight: 350.421 g/mol	logS: -6.92229	SlogP: 4.82172	Reactive groups: 0

Topological Properties
Globularity: 0.0286989	Sterimol/B1: 3.50856	Sterimol/B2: 3.71431	Sterimol/B3: 4.20346
Sterimol/B4: 4.33165	Sterimol/L: 20.1915

Surface and Volume Properties
Accessible surface: 609.496	Positive charged surface: 356.535	Negative charged surface: 246.709	Volume: 321.25
Hydrophobic surface: 516.101	Hydrophilic surface: 93.395

Pharmacophoric Properties
Hydrogen bond donors: 0	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.