MMsINC Database Search


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MMsINC code: MMs01526804

Type: Neutral
Formula: C₁₃H₁₀ClNO₅S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1866 kcal/mol

Physical Properties
Molecular Weight: 327.744 g/mol	logS: -3.38846	SlogP: 2.5446	Reactive groups: 0

Topological Properties
Globularity: 0.23332	Sterimol/B1: 3.57277	Sterimol/B2: 3.90113	Sterimol/B3: 4.80399
Sterimol/B4: 6.78007	Sterimol/L: 11.5594

Surface and Volume Properties
Accessible surface: 482.786	Positive charged surface: 224.758	Negative charged surface: 258.028	Volume: 257.625
Hydrophobic surface: 280.987	Hydrophilic surface: 201.799

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs01526805
ENAMINE-ZINC03884748