MMsINC Database Search


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MMsINC code: MMs02165958

Type: Tautomer
Formula: C₁₅H₁₄Cl₂N₂S₂

SMILES:

Clc1sc(Cl)cc1CSc1ccccc1C=1NCCCN=1

InChI:

InChI=1/C15H14Cl2N2S2/c16-13-8-10(14(17)21-13)9-20-12-5-2-1-4-11(12)15-18-6-3-7-19-15/h1-2,4-5,8H,3,6-7,9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6465 kcal/mol

Physical Properties
Molecular Weight: 357.329 g/mol	logS: -6.51054	SlogP: 5.3535	Reactive groups: 0

Topological Properties
Globularity: 0.0802198	Sterimol/B1: 2.68694	Sterimol/B2: 3.78998	Sterimol/B3: 5.12395
Sterimol/B4: 8.75686	Sterimol/L: 14.5975

Surface and Volume Properties
Accessible surface: 568.577	Positive charged surface: 279.852	Negative charged surface: 288.726	Volume: 305.75
Hydrophobic surface: 518.504	Hydrophilic surface: 50.073

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

search links for this molecule:

Parent related molecule:

MMs02165957
MAYBRIDGE-ZINC04323439