MMsINC Database Search


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MMsINC code: MMs00832738

Type: Neutral
Formula: C₁₃H₁₁Cl₂NO₂S

SMILES:

Clc1ccc(Cl)cc1S(=O)(=O)Nc1ccccc1C

InChI:

InChI=1/C13H11Cl2NO2S/c1-9-4-2-3-5-12(9)16-19(17,18)13-8-10(14)6-7-11(13)15/h2-8,16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6296 kcal/mol

Physical Properties
Molecular Weight: 316.208 g/mol	logS: -4.67577	SlogP: 4.10262	Reactive groups: 0

Topological Properties
Globularity: 0.130274	Sterimol/B1: 3.56647	Sterimol/B2: 3.60944	Sterimol/B3: 4.36986
Sterimol/B4: 6.05402	Sterimol/L: 12.432

Surface and Volume Properties
Accessible surface: 479.762	Positive charged surface: 179.616	Negative charged surface: 300.146	Volume: 259
Hydrophobic surface: 412.633	Hydrophilic surface: 67.129

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.