MMsINC Database Search


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MMsINC code: MMs00222864

Type: Neutral
Formula: C₂₂H₁₇FN₄OS

SMILES:

S(CC(=O)c1ccc(cc1)C)c1nnc(n1-c1ccc(F)cc1)-c1ccncc1

InChI:

InChI=1/C22H17FN4OS/c1-15-2-4-16(5-3-15)20(28)14-29-22-26-25-21(17-10-12-24-13-11-17)27(22)19-8-6-18(23)7-9-19/h2-13H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.367 kcal/mol

Physical Properties
Molecular Weight: 404.469 g/mol	logS: -7.62006	SlogP: 4.75182	Reactive groups: 0

Topological Properties
Globularity: 0.0204705	Sterimol/B1: 3.3224	Sterimol/B2: 3.57337	Sterimol/B3: 5.05175
Sterimol/B4: 6.96567	Sterimol/L: 19.2523

Surface and Volume Properties
Accessible surface: 667.273	Positive charged surface: 372.547	Negative charged surface: 294.726	Volume: 371.75
Hydrophobic surface: 551.939	Hydrophilic surface: 115.334

Pharmacophoric Properties
Hydrogen bond donors: 0	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.