MMsINC Database Search


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MMsINC code: MMs01317915

Type: Neutral
Formula: C₁₈H₁₇FO₃S

SMILES:

S(CC(OCC(=O)c1ccccc1F)=O)c1cc(ccc1C)C

InChI:

InChI=1/C18H17FO3S/c1-12-7-8-13(2)17(9-12)23-11-18(21)22-10-16(20)14-5-3-4-6-15(14)19/h3-9H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8414 kcal/mol

Physical Properties
Molecular Weight: 332.395 g/mol	logS: -5.84307	SlogP: 3.96074	Reactive groups: 1

Topological Properties
Globularity: 0.00600984	Sterimol/B1: 1.969	Sterimol/B2: 2.51222	Sterimol/B3: 2.51552
Sterimol/B4: 7.74867	Sterimol/L: 19.1095

Surface and Volume Properties
Accessible surface: 601.32	Positive charged surface: 331.32	Negative charged surface: 270	Volume: 310.625
Hydrophobic surface: 502.069	Hydrophilic surface: 99.251

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