MMsINC Database Search


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MMsINC code: MMs01463023

Type: Neutral
Formula: C₁₃H₁₂FN₃OS

SMILES:

S(CC(=O)Nc1cc(F)c(cc1)C)c1ncccn1

InChI:

InChI=1/C13H12FN3OS/c1-9-3-4-10(7-11(9)14)17-12(18)8-19-13-15-5-2-6-16-13/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)=45.6378 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -4.36276	SlogP: 2.65492	Reactive groups: 0

Topological Properties
Globularity: 0.0117537	Sterimol/B1: 2.52675	Sterimol/B2: 2.71818	Sterimol/B3: 3.10667
Sterimol/B4: 4.41214	Sterimol/L: 17.4488

Surface and Volume Properties
Accessible surface: 508.384	Positive charged surface: 315.815	Negative charged surface: 192.569	Volume: 247.125
Hydrophobic surface: 400.215	Hydrophilic surface: 108.169

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.