MMsINC Database Search


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MMsINC code: MMs01526805

Type: Ionized
Formula: C₁₃H₉ClNO₅S-

SMILES:

Clc1ccccc1NS(=O)(=O)c1cc(C(=O)[O-])c(O)cc1

InChI:

InChI=1/C13H10ClNO5S/c14-10-3-1-2-4-11(10)15-21(19,20)8-5-6-12(16)9(7-8)13(17)18/h1-7,15-16H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.6597 kcal/mol

Physical Properties
Molecular Weight: 326.736 g/mol	logS: -3.64891	SlogP: 1.2099	Reactive groups: 0

Topological Properties
Globularity: 0.310079	Sterimol/B1: 3.40629	Sterimol/B2: 3.73765	Sterimol/B3: 5.36183
Sterimol/B4: 6.81596	Sterimol/L: 10.8601

Surface and Volume Properties
Accessible surface: 459.25	Positive charged surface: 182.081	Negative charged surface: 277.169	Volume: 254.625
Hydrophobic surface: 269.337	Hydrophilic surface: 189.913

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs01526804
ENAMINE-ZINC03884748