MMsINC Database Search


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MMsINC code: MMs03464629

Type: Neutral
Formula: C₁₆H₁₈FNO₄S

SMILES:

S1CCOC(C)=C1C(=O)Nc1cc(C(OC(C)C)=O)c(F)cc1

InChI:

InChI=1/C16H18FNO4S/c1-9(2)22-16(20)12-8-11(4-5-13(12)17)18-15(19)14-10(3)21-6-7-23-14/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5558 kcal/mol

Physical Properties
Molecular Weight: 339.387 g/mol	logS: -4.72396	SlogP: 3.3243	Reactive groups: 0

Topological Properties
Globularity: 0.0701285	Sterimol/B1: 2.30773	Sterimol/B2: 3.30008	Sterimol/B3: 5.36
Sterimol/B4: 8.05104	Sterimol/L: 15.5403

Surface and Volume Properties
Accessible surface: 582.694	Positive charged surface: 376.253	Negative charged surface: 206.441	Volume: 302.75
Hydrophobic surface: 447.687	Hydrophilic surface: 135.007

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.