MMsINC Database Search


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MMsINC code: MMs02662642

Type: Neutral
Formula: C₁₁H₉ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)Nc2cccnc2)cc1

InChI:

InChI=1/C11H9ClN2O2S/c12-9-3-5-11(6-4-9)17(15,16)14-10-2-1-7-13-8-10/h1-8,14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8909 kcal/mol

Physical Properties
Molecular Weight: 268.724 g/mol	logS: -2.52287	SlogP: 2.5358	Reactive groups: 0

Topological Properties
Globularity: 0.248324	Sterimol/B1: 2.64583	Sterimol/B2: 3.65909	Sterimol/B3: 4.961
Sterimol/B4: 6.14114	Sterimol/L: 11.7357

Surface and Volume Properties
Accessible surface: 438.399	Positive charged surface: 210.201	Negative charged surface: 228.198	Volume: 220.25
Hydrophobic surface: 342.335	Hydrophilic surface: 96.064

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.