MMsINC Database Search


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MMsINC code: MMs00497489

Type: Tautomer
Formula: C₁₈H₁₃ClN₂S

SMILES:

Clc1ccccc1Cn1c2c(nc1-c1sccc1)cccc2

InChI:

InChI=1/C18H13ClN2S/c19-14-7-2-1-6-13(14)12-21-16-9-4-3-8-15(16)20-18(21)17-10-5-11-22-17/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5202 kcal/mol

Physical Properties
Molecular Weight: 324.835 g/mol	logS: -6.50899	SlogP: 5.7329	Reactive groups: 0

Topological Properties
Globularity: 0.140965	Sterimol/B1: 2.18198	Sterimol/B2: 3.25726	Sterimol/B3: 4.83307
Sterimol/B4: 8.19342	Sterimol/L: 13.3402

Surface and Volume Properties
Accessible surface: 513.735	Positive charged surface: 239.271	Negative charged surface: 274.464	Volume: 294.5
Hydrophobic surface: 482.707	Hydrophilic surface: 31.028

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00497488
CHEMBLOCK-ZINC00099229