MMsINC Database Search


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MMsINC code: MMs01296780

Type: Neutral
Formula: C₁₄H₉ClF₃NO₄S

SMILES:

Clc1ccc(cc1NS(=O)(=O)c1cc(ccc1)C(O)=O)C(F)(F)F

InChI:

InChI=1/C14H9ClF3NO4S/c15-11-5-4-9(14(16,17)18)7-12(11)19-24(22,23)10-3-1-2-8(6-10)13(20)21/h1-7,19H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7486 kcal/mol

Physical Properties
Molecular Weight: 379.742 g/mol	logS: -4.80696	SlogP: 4.1693	Reactive groups: 0

Topological Properties
Globularity: 0.200714	Sterimol/B1: 2.49161	Sterimol/B2: 4.34404	Sterimol/B3: 4.79055
Sterimol/B4: 7.16207	Sterimol/L: 14.0724

Surface and Volume Properties
Accessible surface: 514.888	Positive charged surface: 174.661	Negative charged surface: 340.227	Volume: 276.875
Hydrophobic surface: 247.93	Hydrophilic surface: 266.958

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

MMs01296781
ENAMINE-ZINC03178753