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MMsINC code: MMs03886965

Type: Neutral
Formula: C₁₆H₁₂ClFO₃S

SMILES:

Clc1ccc(SC(CC(=O)c2ccc(F)cc2)C(O)=O)cc1

InChI:

InChI=1/C16H12ClFO3S/c17-11-3-7-13(8-4-11)22-15(16(20)21)9-14(19)10-1-5-12(18)6-2-10/h1-8,15H,9H2,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9711 kcal/mol

Physical Properties
Molecular Weight: 338.786 g/mol	logS: -5.41256	SlogP: 4.2974	Reactive groups: 0

Topological Properties
Globularity: 0.0548921	Sterimol/B1: 2.55061	Sterimol/B2: 3.2094	Sterimol/B3: 4.15897
Sterimol/B4: 6.82585	Sterimol/L: 17.8036

Surface and Volume Properties
Accessible surface: 544.178	Positive charged surface: 234.837	Negative charged surface: 309.341	Volume: 285.125
Hydrophobic surface: 417.488	Hydrophilic surface: 126.69

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03886966
PUBCHEM-ZINC06882977