MMsINC Database Search


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MMsINC code: MMs01623910

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂S₂

SMILES:

Clc1ccc(N\C(=N\S(=O)(=O)c2sccc2)\c2ccccc2)cc1

InChI:

InChI=1/C17H13ClN2O2S2/c18-14-8-10-15(11-9-14)19-17(13-5-2-1-3-6-13)20-24(21,22)16-7-4-12-23-16/h1-12H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.778 kcal/mol

Physical Properties
Molecular Weight: 376.888 g/mol	logS: -6.19589	SlogP: 4.6491	Reactive groups: 0

Topological Properties
Globularity: 0.0855528	Sterimol/B1: 2.46889	Sterimol/B2: 3.73374	Sterimol/B3: 3.93548
Sterimol/B4: 8.54394	Sterimol/L: 16.7093

Surface and Volume Properties
Accessible surface: 585.627	Positive charged surface: 232.941	Negative charged surface: 352.686	Volume: 316.25
Hydrophobic surface: 516.378	Hydrophilic surface: 69.249

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.