MMsINC Database Search


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MMsINC code: MMs01766986

Type: Neutral
Formula: C₂₀H₁₅ClN₄S

SMILES:

Clc1ccc(-n2c(nnc2SCc2ccccc2)-c2ccncc2)cc1

InChI:

InChI=1/C20H15ClN4S/c21-17-6-8-18(9-7-17)25-19(16-10-12-22-13-11-16)23-24-20(25)26-14-15-4-2-1-3-5-15/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.282 kcal/mol

Physical Properties
Molecular Weight: 378.887 g/mol	logS: -7.2541	SlogP: 5.5414	Reactive groups: 0

Topological Properties
Globularity: 0.0657733	Sterimol/B1: 3.60671	Sterimol/B2: 3.71359	Sterimol/B3: 5.33096
Sterimol/B4: 7.04826	Sterimol/L: 17.3268

Surface and Volume Properties
Accessible surface: 625.764	Positive charged surface: 330.139	Negative charged surface: 295.625	Volume: 345.5
Hydrophobic surface: 543.871	Hydrophilic surface: 81.893

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

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Ions/Tautomers related molecules: no related molecules available.