MMsINC Database Search


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MMsINC code: MMs03194598

Type: Ionized
Formula: C₁₃H₇Cl₃NO₄S-

SMILES:

Clc1cc(Cl)c(Cl)cc1S(=O)(=O)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C13H8Cl3NO4S/c14-9-5-11(16)12(6-10(9)15)22(20,21)17-8-3-1-7(2-4-8)13(18)19/h1-6,17H,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7074 kcal/mol

Physical Properties
Molecular Weight: 379.627 g/mol	logS: -5.47944	SlogP: 2.8111	Reactive groups: 0

Topological Properties
Globularity: 0.278951	Sterimol/B1: 3.03964	Sterimol/B2: 4.59853	Sterimol/B3: 5.43723
Sterimol/B4: 5.48269	Sterimol/L: 12.7673

Surface and Volume Properties
Accessible surface: 516.383	Positive charged surface: 137.155	Negative charged surface: 379.227	Volume: 282.75
Hydrophobic surface: 348.459	Hydrophilic surface: 167.924

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs03194597
PUBCHEM-ZINC05059533