MMsINC Database Search


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MMsINC code: MMs00382902

Type: Neutral
Formula: C₁₇H₁₆FN₃O₂S

SMILES:

S(CC(OC(C)C)=O)c1nc2cccnc2n1-c1ccc(F)cc1

InChI:

InChI=1/C17H16FN3O2S/c1-11(2)23-15(22)10-24-17-20-14-4-3-9-19-16(14)21(17)13-7-5-12(18)6-8-13/h3-9,11H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6926 kcal/mol

Physical Properties
Molecular Weight: 345.398 g/mol	logS: -6.48208	SlogP: 3.6033	Reactive groups: 1

Topological Properties
Globularity: 0.0513726	Sterimol/B1: 2.49144	Sterimol/B2: 4.34205	Sterimol/B3: 5.74627
Sterimol/B4: 7.1202	Sterimol/L: 16.311

Surface and Volume Properties
Accessible surface: 607.93	Positive charged surface: 368.504	Negative charged surface: 239.425	Volume: 311.625
Hydrophobic surface: 475.664	Hydrophilic surface: 132.266

Pharmacophoric Properties
Hydrogen bond donors: 0	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.