MMsINC Database Search


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MMsINC code: MMs03033508

Type: Neutral
Formula: C₁₆H₁₈FNO₄S

SMILES:

S1CCOC(C)=C1C(=O)Nc1cc(ccc1F)C(OC(C)C)=O

InChI:

InChI=1/C16H18FNO4S/c1-9(2)22-16(20)11-4-5-12(17)13(8-11)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)=95.5739 kcal/mol

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

Topological Properties
Globularity: 0.0405255	Sterimol/B1: 2.2113	Sterimol/B2: 2.25105	Sterimol/B3: 4.56259
Sterimol/B4: 7.58326	Sterimol/L: 17.5953

Surface and Volume Properties
Accessible surface: 588.61	Positive charged surface: 372.853	Negative charged surface: 215.757	Volume: 303.375
Hydrophobic surface: 450.54	Hydrophilic surface: 138.07

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.