MMsINC Database Search


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MMsINC code: MMs01379327

Type: Neutral
Formula: C₁₃H₈Cl₂FNO₄S

SMILES:

Clc1cc(Cl)cc(C(O)=O)c1NS(=O)(=O)c1ccccc1F

InChI:

InChI=1/C13H8Cl2FNO4S/c14-7-5-8(13(18)19)12(9(15)6-7)17-22(20,21)11-4-2-1-3-10(11)16/h1-6,17H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1615 kcal/mol

Physical Properties
Molecular Weight: 364.18 g/mol	logS: -4.77968	SlogP: 3.6315	Reactive groups: 0

Topological Properties
Globularity: 0.271587	Sterimol/B1: 2.6453	Sterimol/B2: 3.12508	Sterimol/B3: 5.27398
Sterimol/B4: 6.26519	Sterimol/L: 12.9591

Surface and Volume Properties
Accessible surface: 480.349	Positive charged surface: 187.574	Negative charged surface: 292.776	Volume: 268
Hydrophobic surface: 345.475	Hydrophilic surface: 134.874

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

MMs01379328
ENAMINE-ZINC03335172