MMsINC Database Search


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MMsINC code: MMs00098181

Type: Neutral
Formula: C₁₃H₉Cl₂NO₄S

SMILES:

Clc1cc(C(O)=O)c(NS(=O)(=O)c2ccc(Cl)cc2)cc1

InChI:

InChI=1/C13H9Cl2NO4S/c14-8-1-4-10(5-2-8)21(19,20)16-12-6-3-9(15)7-11(12)13(17)18/h1-7,16H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7914 kcal/mol

Physical Properties
Molecular Weight: 346.19 g/mol	logS: -4.4847	SlogP: 3.4924	Reactive groups: 0

Topological Properties
Globularity: 0.329541	Sterimol/B1: 3.55129	Sterimol/B2: 4.5776	Sterimol/B3: 4.95573
Sterimol/B4: 5.99942	Sterimol/L: 12.3361

Surface and Volume Properties
Accessible surface: 501.875	Positive charged surface: 184.187	Negative charged surface: 317.688	Volume: 265.25
Hydrophobic surface: 345.806	Hydrophilic surface: 156.069

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

MMs00098182
ASINEX-ZINC00244570