MMsINC Database Search


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MMsINC code: MMs02308626

Type: Neutral
Formula: C₁₁H₈Cl₃N₃S

SMILES:

Clc1cc(Cl)ccc1CSc1nc(nc(Cl)c1)N

InChI:

InChI=1/C11H8Cl3N3S/c12-7-2-1-6(8(13)3-7)5-18-10-4-9(14)16-11(15)17-10/h1-4H,5H2,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.848 kcal/mol

Physical Properties
Molecular Weight: 320.631 g/mol	logS: -6.22505	SlogP: 4.5777	Reactive groups: 0

Topological Properties
Globularity: 0.0869641	Sterimol/B1: 2.41982	Sterimol/B2: 4.21006	Sterimol/B3: 4.50867
Sterimol/B4: 5.94352	Sterimol/L: 16.1572

Surface and Volume Properties
Accessible surface: 507.306	Positive charged surface: 190.253	Negative charged surface: 317.053	Volume: 249.625
Hydrophobic surface: 361.442	Hydrophilic surface: 145.864

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

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Ions/Tautomers related molecules: no related molecules available.