MMsINC Database Search


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MMsINC code: MMs00132765

Type: Neutral
Formula: C₁₃H₁₂FN₃OS

SMILES:

S(CC(=O)Nc1ccccc1F)c1nc(ccn1)C

InChI:

InChI=1/C13H12FN3OS/c1-9-6-7-15-13(16-9)19-8-12(18)17-11-5-3-2-4-10(11)14/h2-7H,8H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5761 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -4.51568	SlogP: 2.65492	Reactive groups: 0

Topological Properties
Globularity: 0.0123239	Sterimol/B1: 2.25097	Sterimol/B2: 2.74096	Sterimol/B3: 2.97306
Sterimol/B4: 5.38384	Sterimol/L: 17.3892

Surface and Volume Properties
Accessible surface: 510.149	Positive charged surface: 300.704	Negative charged surface: 209.445	Volume: 248.375
Hydrophobic surface: 406.54	Hydrophilic surface: 103.609

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.