MMsINC Database Search


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MMsINC code: MMs01623908

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₂S₂

SMILES:

Clc1cc(N\C(=N\S(=O)(=O)c2sccc2)\c2ccccc2)ccc1C

InChI:

InChI=1/C18H15ClN2O2S2/c1-13-9-10-15(12-16(13)19)20-18(14-6-3-2-4-7-14)21-25(22,23)17-8-5-11-24-17/h2-12H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.887 kcal/mol

Physical Properties
Molecular Weight: 390.915 g/mol	logS: -6.35636	SlogP: 4.95752	Reactive groups: 0

Topological Properties
Globularity: 0.0838804	Sterimol/B1: 2.56483	Sterimol/B2: 3.78573	Sterimol/B3: 4.66125
Sterimol/B4: 7.85176	Sterimol/L: 16.9722

Surface and Volume Properties
Accessible surface: 602.755	Positive charged surface: 254.925	Negative charged surface: 347.83	Volume: 335
Hydrophobic surface: 535.951	Hydrophilic surface: 66.804

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.