MMsINC Database Search


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MMsINC code: MMs01343537

Type: Neutral
Formula: C₁₃H₉ClFNO₄S

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.423 kcal/mol

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

Topological Properties
Globularity: 0.253353	Sterimol/B1: 3.72649	Sterimol/B2: 3.81817	Sterimol/B3: 4.57595
Sterimol/B4: 6.69711	Sterimol/L: 11.7386

Surface and Volume Properties
Accessible surface: 478.786	Positive charged surface: 206.283	Negative charged surface: 272.503	Volume: 253.5
Hydrophobic surface: 318.404	Hydrophilic surface: 160.382

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

MMs01343538
ENAMINE-ZINC03272782