MMsINC Database Search


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MMsINC code: MMs00662307

Type: Neutral
Formula: C₁₉H₁₅FN₂O₃S

SMILES:

s1cc(-c2ccc(F)cc2)c(C(OCC)=O)c1NC(=O)c1ccncc1

InChI:

InChI=1/C19H15FN2O3S/c1-2-25-19(24)16-15(12-3-5-14(20)6-4-12)11-26-18(16)22-17(23)13-7-9-21-10-8-13/h3-11H,2H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8463 kcal/mol

Physical Properties
Molecular Weight: 370.404 g/mol	logS: -5.49204	SlogP: 4.3782	Reactive groups: 0

Topological Properties
Globularity: 0.0565299	Sterimol/B1: 2.08563	Sterimol/B2: 2.5187	Sterimol/B3: 4.96154
Sterimol/B4: 9.08839	Sterimol/L: 17.6722

Surface and Volume Properties
Accessible surface: 609.981	Positive charged surface: 340.578	Negative charged surface: 269.404	Volume: 327
Hydrophobic surface: 513.43	Hydrophilic surface: 96.551

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.