MMsINC Database Search


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MMsINC code: MMs00852525

Type: Neutral
Formula: C₁₉H₁₇FO₃S

SMILES:

s1cccc1C1CC(=CC(=O)C1C(OCC)=O)c1ccc(F)cc1

InChI:

InChI=1/C19H17FO3S/c1-2-23-19(22)18-15(17-4-3-9-24-17)10-13(11-16(18)21)12-5-7-14(20)8-6-12/h3-9,11,15,18H,2,10H2,1H3/t15-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1014 kcal/mol

Physical Properties
Molecular Weight: 344.406 g/mol	logS: -4.5334	SlogP: 4.2065	Reactive groups: 1

Topological Properties
Globularity: 0.0825463	Sterimol/B1: 2.43722	Sterimol/B2: 3.30499	Sterimol/B3: 3.97657
Sterimol/B4: 9.15781	Sterimol/L: 16.7153

Surface and Volume Properties
Accessible surface: 582.873	Positive charged surface: 318.778	Negative charged surface: 264.095	Volume: 314.875
Hydrophobic surface: 509.641	Hydrophilic surface: 73.232

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.