MMsINC Database Search


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MMsINC code: MMs00065755

Type: Neutral
Formula: C₁₃H₁₂Cl₂N₂O₂S

SMILES:

Clc1c(C)c(Cl)ccc1S(=O)(=O)NCc1cccnc1

InChI:

InChI=1/C13H12Cl2N2O2S/c1-9-11(14)4-5-12(13(9)15)20(18,19)17-8-10-3-2-6-16-7-10/h2-7,17H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6787 kcal/mol

Physical Properties
Molecular Weight: 331.223 g/mol	logS: -3.36167	SlogP: 3.44172	Reactive groups: 0

Topological Properties
Globularity: 0.118697	Sterimol/B1: 2.07483	Sterimol/B2: 3.28572	Sterimol/B3: 4.42188
Sterimol/B4: 7.52895	Sterimol/L: 15.2275

Surface and Volume Properties
Accessible surface: 499.286	Positive charged surface: 240.747	Negative charged surface: 258.539	Volume: 266.375
Hydrophobic surface: 403.134	Hydrophilic surface: 96.152

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.