MMsINC Database Search


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MMsINC code: MMs01636741

Type: Neutral
Formula: C₁₇H₂₆FN₃O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(C(=O)N(CC(=O)NCCC)C)c(F)cc1

InChI:

InChI=1/C17H26FN3O4S/c1-5-10-19-16(22)12-20(4)17(23)14-11-13(8-9-15(14)18)26(24,25)21(6-2)7-3/h8-9,11H,5-7,10,12H2,1-4H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4425 kcal/mol

Physical Properties
Molecular Weight: 387.476 g/mol	logS: -2.98953	SlogP: 1.4544	Reactive groups: 0

Topological Properties
Globularity: 0.0443382	Sterimol/B1: 3.82031	Sterimol/B2: 3.8382	Sterimol/B3: 4.55018
Sterimol/B4: 5.36324	Sterimol/L: 20.7794

Surface and Volume Properties
Accessible surface: 649.868	Positive charged surface: 433.589	Negative charged surface: 216.279	Volume: 358.25
Hydrophobic surface: 465.286	Hydrophilic surface: 184.582

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.