MMsINC Database Search


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MMsINC code: MMs01259405

Type: Neutral
Formula: C₁₃H₉ClFNO₄S

SMILES:

Clc1cc(F)c(NS(=O)(=O)c2cc(ccc2)C(O)=O)cc1

InChI:

InChI=1/C13H9ClFNO4S/c14-9-4-5-12(11(15)7-9)16-21(19,20)10-3-1-2-8(6-10)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)=42.6249 kcal/mol

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

Topological Properties
Globularity: 0.211833	Sterimol/B1: 2.95991	Sterimol/B2: 3.04842	Sterimol/B3: 5.44936
Sterimol/B4: 6.65487	Sterimol/L: 13.9243

Surface and Volume Properties
Accessible surface: 487.897	Positive charged surface: 194.94	Negative charged surface: 292.956	Volume: 254.75
Hydrophobic surface: 312.919	Hydrophilic surface: 174.978

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

MMs01259406
ENAMINE-ZINC02626866