MMsINC Database Search


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MMsINC code: MMs01333250

Type: Neutral
Formula: C₁₈H₁₃FN₂O₂S

SMILES:

s1c(C(=O)C)c(nc1NC(=O)c1ccccc1F)-c1ccccc1

InChI:

InChI=1/C18H13FN2O2S/c1-11(22)16-15(12-7-3-2-4-8-12)20-18(24-16)21-17(23)13-9-5-6-10-14(13)19/h2-10H,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8149 kcal/mol

Physical Properties
Molecular Weight: 340.378 g/mol	logS: -5.98159	SlogP: 4.4041	Reactive groups: 0

Topological Properties
Globularity: 0.0190645	Sterimol/B1: 2.00779	Sterimol/B2: 2.62798	Sterimol/B3: 3.261
Sterimol/B4: 8.69168	Sterimol/L: 17.1614

Surface and Volume Properties
Accessible surface: 563.14	Positive charged surface: 294.915	Negative charged surface: 268.225	Volume: 301.25
Hydrophobic surface: 480.466	Hydrophilic surface: 82.674

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.