MMsINC Database Search


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MMsINC code: MMs02105351

Type: Neutral
Formula: C₁₅H₁₄ClFO₄S

SMILES:

Clc1ccccc1OCC(O)CS(=O)(=O)c1ccc(F)cc1

InChI:

InChI=1/C15H14ClFO4S/c16-14-3-1-2-4-15(14)21-9-12(18)10-22(19,20)13-7-5-11(17)6-8-13/h1-8,12,18H,9-10H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0611 kcal/mol

Physical Properties
Molecular Weight: 344.79 g/mol	logS: -4.19702	SlogP: 2.6927	Reactive groups: 0

Topological Properties
Globularity: 0.0548373	Sterimol/B1: 2.53783	Sterimol/B2: 3.33199	Sterimol/B3: 4.02835
Sterimol/B4: 6.43177	Sterimol/L: 17.3151

Surface and Volume Properties
Accessible surface: 564.201	Positive charged surface: 254.985	Negative charged surface: 309.215	Volume: 284.875
Hydrophobic surface: 471.24	Hydrophilic surface: 92.961

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.