MMsINC Database Search


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MMsINC code: MMs01658747

Type: Neutral
Formula: C₁₈H₁₇FN₄O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1F)C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H17FN4O4S/c19-13-6-5-12(11-16(13)28(25,26)23-7-9-27-10-8-23)17(24)22-18-20-14-3-1-2-4-15(14)21-18/h1-6,11H,7-10H2,(H2,20,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.257 kcal/mol

Physical Properties
Molecular Weight: 404.422 g/mol	logS: -4.87633	SlogP: 1.9752	Reactive groups: 0

Topological Properties
Globularity: 0.026036	Sterimol/B1: 2.91373	Sterimol/B2: 3.28838	Sterimol/B3: 4.05306
Sterimol/B4: 6.98269	Sterimol/L: 19.9659

Surface and Volume Properties
Accessible surface: 625.268	Positive charged surface: 370.132	Negative charged surface: 255.136	Volume: 337.75
Hydrophobic surface: 459.673	Hydrophilic surface: 165.595

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.