MMsINC Database Search


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MMsINC code: MMs00249698

Type: Neutral
Formula: C₁₇H₁₈FN₃O₅S₂

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccccc1F)c1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C17H18FN3O5S2/c18-16-4-2-1-3-15(16)17(22)20-9-11-21(12-10-20)28(25,26)14-7-5-13(6-8-14)27(19,23)24/h1-8H,9-12H2,(H2,19,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2777 kcal/mol

Physical Properties
Molecular Weight: 427.477 g/mol	logS: -3.80335	SlogP: 0.6198	Reactive groups: 0

Topological Properties
Globularity: 0.0867759	Sterimol/B1: 3.45904	Sterimol/B2: 3.46039	Sterimol/B3: 5.31961
Sterimol/B4: 6.17856	Sterimol/L: 17.8155

Surface and Volume Properties
Accessible surface: 625.249	Positive charged surface: 328.737	Negative charged surface: 296.512	Volume: 347.375
Hydrophobic surface: 409.282	Hydrophilic surface: 215.967

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

MMs00249699
ASINEX-ZINC01367843