MMsINC Database Search


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MMsINC code: MMs00253101

Type: Neutral
Formula: C₂₁H₁₈FNO₄S

SMILES:

s1cccc1C(OC(C(=O)NCc1ccc(OC)cc1)c1ccccc1F)=O

InChI:

InChI=1/C21H18FNO4S/c1-26-15-10-8-14(9-11-15)13-23-20(24)19(16-5-2-3-6-17(16)22)27-21(25)18-7-4-12-28-18/h2-12,19H,13H2,1H3,(H,23,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4426 kcal/mol

Physical Properties
Molecular Weight: 399.442 g/mol	logS: -5.62701	SlogP: 4.4722	Reactive groups: 0

Topological Properties
Globularity: 0.0676481	Sterimol/B1: 2.57822	Sterimol/B2: 3.20256	Sterimol/B3: 5.1864
Sterimol/B4: 7.49977	Sterimol/L: 19.7886

Surface and Volume Properties
Accessible surface: 664.587	Positive charged surface: 359.855	Negative charged surface: 304.732	Volume: 360.625
Hydrophobic surface: 583.867	Hydrophilic surface: 80.72

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.