MMsINC Database Search


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MMsINC code: MMs01626534

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9665 kcal/mol

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

Topological Properties
Globularity: 0.038086	Sterimol/B1: 2.11258	Sterimol/B2: 3.33081	Sterimol/B3: 5.11613
Sterimol/B4: 5.53451	Sterimol/L: 21.1611

Surface and Volume Properties
Accessible surface: 656.188	Positive charged surface: 351.886	Negative charged surface: 304.302	Volume: 341.75
Hydrophobic surface: 467.922	Hydrophilic surface: 188.266

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.