MMsINC Database Search


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MMsINC code: MMs01337069

Type: Neutral
Formula: C₁₃H₈Cl₂FNO₄S

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccc(F)cc2Cl)cc1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2672 kcal/mol

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

Topological Properties
Globularity: 0.258459	Sterimol/B1: 3.74904	Sterimol/B2: 3.82721	Sterimol/B3: 4.81416
Sterimol/B4: 6.67537	Sterimol/L: 11.7366

Surface and Volume Properties
Accessible surface: 490.86	Positive charged surface: 179.664	Negative charged surface: 311.196	Volume: 267.5
Hydrophobic surface: 336.623	Hydrophilic surface: 154.237

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

MMs01337070
ENAMINE-ZINC03261573