MMsINC Database Search


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MMsINC code: MMs00170940

Type: Neutral
Formula: C₁₃H₁₈FNO₄S

SMILES:

S(=O)(=O)(N1CC(OC(C1)C)C)c1cc(F)ccc1OC

InChI:

InChI=1/C13H18FNO4S/c1-9-7-15(8-10(2)19-9)20(16,17)13-6-11(14)4-5-12(13)18-3/h4-6,9-10H,7-8H2,1-3H3/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4504 kcal/mol

Physical Properties
Molecular Weight: 303.354 g/mol	logS: -2.5897	SlogP: 1.6322	Reactive groups: 0

Topological Properties
Globularity: 0.292022	Sterimol/B1: 3.52106	Sterimol/B2: 3.85673	Sterimol/B3: 5.23382
Sterimol/B4: 5.96504	Sterimol/L: 11.907

Surface and Volume Properties
Accessible surface: 459.891	Positive charged surface: 293.388	Negative charged surface: 166.502	Volume: 265.625
Hydrophobic surface: 358.601	Hydrophilic surface: 101.29

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.