MMsINC Database Search


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MMsINC code: MMs01310132

Type: Neutral
Formula: C₂₁H₂₄FN₃O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1F)C(=O)Nc1ccccc1N1CCOCC1

InChI:

InChI=1/C21H24FN3O5S/c22-17-6-5-16(15-20(17)31(27,28)25-9-13-30-14-10-25)21(26)23-18-3-1-2-4-19(18)24-7-11-29-12-8-24/h1-6,15H,7-14H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.399 kcal/mol

Physical Properties
Molecular Weight: 449.503 g/mol	logS: -4.07378	SlogP: 1.9355	Reactive groups: 0

Topological Properties
Globularity: 0.0729756	Sterimol/B1: 2.55626	Sterimol/B2: 3.87679	Sterimol/B3: 4.80736
Sterimol/B4: 8.35859	Sterimol/L: 17.3521

Surface and Volume Properties
Accessible surface: 676.497	Positive charged surface: 461.422	Negative charged surface: 215.075	Volume: 391.375
Hydrophobic surface: 559.252	Hydrophilic surface: 117.245

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.