MMsINC Database Search


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MMsINC code: MMs01150552

Type: Neutral
Formula: C₁₉H₂₃FN₂O₅S

SMILES:

S(Oc1ccc(cc1)CN(CCOC)C(=O)NCC)(=O)(=O)c1ccc(F)cc1

InChI:

InChI=1/C19H23FN2O5S/c1-3-21-19(23)22(12-13-26-2)14-15-4-8-17(9-5-15)27-28(24,25)18-10-6-16(20)7-11-18/h4-11H,3,12-14H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.792 kcal/mol

Physical Properties
Molecular Weight: 410.466 g/mol	logS: -4.1284	SlogP: 3.0377	Reactive groups: 0

Topological Properties
Globularity: 0.094264	Sterimol/B1: 2.51259	Sterimol/B2: 3.50183	Sterimol/B3: 4.42945
Sterimol/B4: 9.50553	Sterimol/L: 16.7597

Surface and Volume Properties
Accessible surface: 654.878	Positive charged surface: 415.176	Negative charged surface: 239.701	Volume: 366.125
Hydrophobic surface: 523.507	Hydrophilic surface: 131.371

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.