MMsINC Database Search


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MMsINC code: MMs00741191

Type: Neutral
Formula: C₂₃H₁₇FN₂O₂S

SMILES:

s1c(c(nc1NC(=O)c1ccccc1F)-c1ccc(OC)cc1)-c1ccccc1

InChI:

InChI=1/C23H17FN2O2S/c1-28-17-13-11-15(12-14-17)20-21(16-7-3-2-4-8-16)29-23(25-20)26-22(27)18-9-5-6-10-19(18)24/h2-14H,1H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.264 kcal/mol

Physical Properties
Molecular Weight: 404.465 g/mol	logS: -7.96196	SlogP: 5.8771	Reactive groups: 0

Topological Properties
Globularity: 0.0283332	Sterimol/B1: 2.52418	Sterimol/B2: 2.58518	Sterimol/B3: 4.14119
Sterimol/B4: 8.94612	Sterimol/L: 19.291

Surface and Volume Properties
Accessible surface: 650.011	Positive charged surface: 373.059	Negative charged surface: 276.953	Volume: 371.625
Hydrophobic surface: 578.065	Hydrophilic surface: 71.946

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.