MMsINC Database Search


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MMsINC code: MMs01952116

Type: Neutral
Formula: C₂₀H₁₆FN₅OS

SMILES:

S(CC(=O)Nc1ccccc1F)c1ncnc2n(ncc12)Cc1ccccc1

InChI:

InChI=1/C20H16FN5OS/c21-16-8-4-5-9-17(16)25-18(27)12-28-20-15-10-24-26(19(15)22-13-23-20)11-14-6-2-1-3-7-14/h1-10,13H,11-12H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5924 kcal/mol

Physical Properties
Molecular Weight: 393.446 g/mol	logS: -6.62094	SlogP: 4.0109	Reactive groups: 0

Topological Properties
Globularity: 0.0431367	Sterimol/B1: 2.41854	Sterimol/B2: 3.76835	Sterimol/B3: 5.26825
Sterimol/B4: 5.95891	Sterimol/L: 20.3801

Surface and Volume Properties
Accessible surface: 658.503	Positive charged surface: 402.397	Negative charged surface: 250.744	Volume: 352
Hydrophobic surface: 515.078	Hydrophilic surface: 143.425

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.