MMsINC Database Search


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MMsINC code: MMs01358119

Type: Neutral
Formula: C₁₃H₉ClFNO₄S

SMILES:

Clc1cc(cc(S(=O)(=O)Nc2ccc(F)cc2)c1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0738 kcal/mol

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

Topological Properties
Globularity: 0.249501	Sterimol/B1: 2.86572	Sterimol/B2: 4.79042	Sterimol/B3: 5.45654
Sterimol/B4: 5.64352	Sterimol/L: 11.1606

Surface and Volume Properties
Accessible surface: 491.448	Positive charged surface: 201.456	Negative charged surface: 289.993	Volume: 255.125
Hydrophobic surface: 316.583	Hydrophilic surface: 174.865

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01358120
ENAMINE-ZINC03300144