MMsINC Database Search


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MMsINC code: MMs01655252

Type: Neutral
Formula: C₁₉H₁₇F₂NO₅S

SMILES:

s1c(ccc1CC(=O)N1CCOCC1)C(=O)COC(=O)c1ccc(F)cc1F

InChI:

InChI=1/C19H17F2NO5S/c20-12-1-3-14(15(21)9-12)19(25)27-11-16(23)17-4-2-13(28-17)10-18(24)22-5-7-26-8-6-22/h1-4,9H,5-8,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2879 kcal/mol

Physical Properties
Molecular Weight: 409.409 g/mol	logS: -4.8085	SlogP: 2.46727	Reactive groups: 0

Topological Properties
Globularity: 0.0302499	Sterimol/B1: 3.30011	Sterimol/B2: 3.98805	Sterimol/B3: 4.63426
Sterimol/B4: 5.01062	Sterimol/L: 20.9719

Surface and Volume Properties
Accessible surface: 650.396	Positive charged surface: 385.101	Negative charged surface: 265.295	Volume: 343.75
Hydrophobic surface: 539.839	Hydrophilic surface: 110.557

Pharmacophoric Properties
Hydrogen bond donors: 0	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.