MMsINC Database Search


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MMsINC code: MMs00132764

Type: Neutral
Formula: C₁₃H₁₂FN₃OS

SMILES:

S(CC(=O)Nc1ccc(F)cc1)c1nc(ccn1)C

InChI:

InChI=1/C13H12FN3OS/c1-9-6-7-15-13(16-9)19-8-12(18)17-11-4-2-10(14)3-5-11/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)=46.852 kcal/mol

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

Topological Properties
Globularity: 0.0123327	Sterimol/B1: 2.26761	Sterimol/B2: 2.69703	Sterimol/B3: 2.96639
Sterimol/B4: 5.39595	Sterimol/L: 17.6569

Surface and Volume Properties
Accessible surface: 511.309	Positive charged surface: 300.409	Negative charged surface: 210.9	Volume: 248.5
Hydrophobic surface: 405.072	Hydrophilic surface: 106.237

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.