MMsINC Database Search


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MMsINC code: MMs01286907

Type: Neutral
Formula: C₁₃H₈Cl₂FNO₄S

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2F)cc1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9915 kcal/mol

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

Topological Properties
Globularity: 0.252188	Sterimol/B1: 3.36568	Sterimol/B2: 3.64168	Sterimol/B3: 4.69922
Sterimol/B4: 7.1266	Sterimol/L: 12.4382

Surface and Volume Properties
Accessible surface: 504.691	Positive charged surface: 183.719	Negative charged surface: 320.973	Volume: 266.125
Hydrophobic surface: 343.41	Hydrophilic surface: 161.281

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

MMs01286908
ENAMINE-ZINC02726527