MMsINC Database Search


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MMsINC code: MMs01472569

Type: Neutral
Formula: C₁₇H₁₆FN₃O₂S

SMILES:

S(CC(=O)Nc1cc(F)c(cc1)C)c1[nH]c2cc(OC)ccc2n1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3471 kcal/mol

Physical Properties
Molecular Weight: 345.398 g/mol	logS: -5.92998	SlogP: 3.74982	Reactive groups: 0

Topological Properties
Globularity: 0.00853414	Sterimol/B1: 2.53395	Sterimol/B2: 2.78317	Sterimol/B3: 3.94115
Sterimol/B4: 4.08674	Sterimol/L: 21.6205

Surface and Volume Properties
Accessible surface: 610.105	Positive charged surface: 374.808	Negative charged surface: 235.297	Volume: 309.5
Hydrophobic surface: 467.673	Hydrophilic surface: 142.432

Pharmacophoric Properties
Hydrogen bond donors: 3	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.