MMsINC Database Search


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MMsINC code: MMs01786491

Type: Neutral
Formula: C₁₁H₉Cl₂N₃OS

SMILES:

Clc1cc(Cl)ccc1C(=O)CS\C(=N\C#N)\NC

InChI:

InChI=1/C11H9Cl2N3OS/c1-15-11(16-6-14)18-5-10(17)8-3-2-7(12)4-9(8)13/h2-4H,5H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4906 kcal/mol

Physical Properties
Molecular Weight: 302.185 g/mol	logS: -4.90688	SlogP: 2.96578	Reactive groups: 0

Topological Properties
Globularity: 0.0182555	Sterimol/B1: 2.34696	Sterimol/B2: 3.01046	Sterimol/B3: 4.26676
Sterimol/B4: 5.49046	Sterimol/L: 15.9122

Surface and Volume Properties
Accessible surface: 477.788	Positive charged surface: 223.695	Negative charged surface: 254.093	Volume: 248.875
Hydrophobic surface: 322.378	Hydrophilic surface: 155.41

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.