MMsINC Database Search


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MMsINC code: MMs02138863

Type: Tautomer
Formula: C₁₄H₁₁Cl₂N₃S

SMILES:

Clc1cc(NC(=S)NC(=N)c2ccccc2)ccc1Cl

InChI:

InChI=1/C14H11Cl2N3S/c15-11-7-6-10(8-12(11)16)18-14(20)19-13(17)9-4-2-1-3-5-9/h1-8H,(H3,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.968 kcal/mol

Physical Properties
Molecular Weight: 324.235 g/mol	logS: -6.4877	SlogP: 4.30537	Reactive groups: 0

Topological Properties
Globularity: 0.018029	Sterimol/B1: 2.78353	Sterimol/B2: 3.44414	Sterimol/B3: 3.46907
Sterimol/B4: 4.60573	Sterimol/L: 17.5707

Surface and Volume Properties
Accessible surface: 528.304	Positive charged surface: 219.384	Negative charged surface: 308.92	Volume: 275.375
Hydrophobic surface: 411.887	Hydrophilic surface: 116.417

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs02138862
MAYBRIDGE-ZINC00138506