MMsINC Database Search


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MMsINC code: MMs01626532

Type: Neutral
Formula: C₁₈H₁₉FN₂O₅S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(OCC(=O)NC(C)c1ccc(F)cc1)=O)C

InChI:

InChI=1/C18H19FN2O5S/c1-12(13-6-8-15(19)9-7-13)20-17(22)11-26-18(23)14-4-3-5-16(10-14)21-27(2,24)25/h3-10,12,21H,11H2,1-2H3,(H,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8869 kcal/mol

Physical Properties
Molecular Weight: 394.423 g/mol	logS: -4.16725	SlogP: 2.3269	Reactive groups: 0

Topological Properties
Globularity: 0.0416282	Sterimol/B1: 2.42514	Sterimol/B2: 2.49901	Sterimol/B3: 4.9104
Sterimol/B4: 6.05808	Sterimol/L: 20.8883

Surface and Volume Properties
Accessible surface: 657.516	Positive charged surface: 351.981	Negative charged surface: 305.535	Volume: 341.625
Hydrophobic surface: 467.026	Hydrophilic surface: 190.49

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.