MMsINC Database Search


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MMsINC code: MMs02553817

Type: Neutral
Formula: C₁₃H₉ClFNO₄S

SMILES:

Clc1cc(S(=O)(=O)Nc2ccccc2C(O)=O)ccc1F

InChI:

InChI=1/C13H9ClFNO4S/c14-10-7-8(5-6-11(10)15)21(19,20)16-12-4-2-1-3-9(12)13(17)18/h1-7,16H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9166 kcal/mol

Physical Properties
Molecular Weight: 329.735 g/mol	logS: -4.04539	SlogP: 2.9781	Reactive groups: 0

Topological Properties
Globularity: 0.326732	Sterimol/B1: 3.26684	Sterimol/B2: 3.33409	Sterimol/B3: 5.33333
Sterimol/B4: 6.38046	Sterimol/L: 10.7477

Surface and Volume Properties
Accessible surface: 478.569	Positive charged surface: 199.801	Negative charged surface: 278.768	Volume: 253.125
Hydrophobic surface: 323.908	Hydrophilic surface: 154.661

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02553818
OTAVA-ZINC00074538