MMsINC Database Search


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MMsINC code: MMs00210718

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₃S

SMILES:

Clc1cc(N(S(=O)(=O)C)CC(=O)NCc2cccnc2)ccc1C

InChI:

InChI=1/C16H18ClN3O3S/c1-12-5-6-14(8-15(12)17)20(24(2,22)23)11-16(21)19-10-13-4-3-7-18-9-13/h3-9H,10-11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7413 kcal/mol

Physical Properties
Molecular Weight: 367.857 g/mol	logS: -2.87553	SlogP: 2.39222	Reactive groups: 0

Topological Properties
Globularity: 0.0440315	Sterimol/B1: 2.69797	Sterimol/B2: 3.0398	Sterimol/B3: 3.43909
Sterimol/B4: 9.32244	Sterimol/L: 16.8139

Surface and Volume Properties
Accessible surface: 600.469	Positive charged surface: 337.713	Negative charged surface: 262.756	Volume: 324.25
Hydrophobic surface: 487.097	Hydrophilic surface: 113.372

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.