MMsINC Database Search


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MMsINC code: MMs03326490

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂S₂

SMILES:

Clc1sc(Cl)cc1-c1nc(SCc2cc(ccc2)C)ncc1

InChI:

InChI=1/C16H12Cl2N2S2/c1-10-3-2-4-11(7-10)9-21-16-19-6-5-13(20-16)12-8-14(17)22-15(12)18/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9106 kcal/mol

Physical Properties
Molecular Weight: 367.324 g/mol	logS: -8.29273	SlogP: 6.37902	Reactive groups: 0

Topological Properties
Globularity: 0.0632609	Sterimol/B1: 2.16798	Sterimol/B2: 3.80498	Sterimol/B3: 5.70447
Sterimol/B4: 5.863	Sterimol/L: 18.7229

Surface and Volume Properties
Accessible surface: 593.117	Positive charged surface: 255.934	Negative charged surface: 337.183	Volume: 315.625
Hydrophobic surface: 538.214	Hydrophilic surface: 54.903

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.