MMsINC Database Search


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MMsINC code: MMs01321842

Type: Neutral
Formula: C₂₀H₁₇FN₂O₄S

SMILES:

s1cc(-c2ccc(F)cc2)c(C(OC)=O)c1NC(=O)c1cccnc1OCC

InChI:

InChI=1/C20H17FN2O4S/c1-3-27-18-14(5-4-10-22-18)17(24)23-19-16(20(25)26-2)15(11-28-19)12-6-8-13(21)9-7-12/h4-11H,3H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6639 kcal/mol

Physical Properties
Molecular Weight: 400.43 g/mol	logS: -5.85368	SlogP: 4.3868	Reactive groups: 0

Topological Properties
Globularity: 0.0235328	Sterimol/B1: 1.99112	Sterimol/B2: 2.52474	Sterimol/B3: 3.58529
Sterimol/B4: 8.47137	Sterimol/L: 18.2681

Surface and Volume Properties
Accessible surface: 653.072	Positive charged surface: 393.11	Negative charged surface: 259.962	Volume: 352.875
Hydrophobic surface: 557.43	Hydrophilic surface: 95.642

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.