MMsINC Database Search


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MMsINC code: MMs00170939

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+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0835 kcal/mol

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

Topological Properties
Globularity: 0.109582	Sterimol/B1: 2.51237	Sterimol/B2: 3.45576	Sterimol/B3: 4.35844
Sterimol/B4: 7.20225	Sterimol/L: 13.0622

Surface and Volume Properties
Accessible surface: 497.116	Positive charged surface: 317.866	Negative charged surface: 179.25	Volume: 267
Hydrophobic surface: 392.278	Hydrophilic surface: 104.838

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.