MMsINC Database Search


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MMsINC code: MMs00232578

Type: Neutral
Formula: C₂₀H₁₅ClN₄S

SMILES:

Clc1cc(-n2c(nnc2SCc2ccccc2)-c2ccncc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.556 kcal/mol

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

Topological Properties
Globularity: 0.0691308	Sterimol/B1: 3.707	Sterimol/B2: 4.4951	Sterimol/B3: 5.31356
Sterimol/B4: 5.87364	Sterimol/L: 17.3288

Surface and Volume Properties
Accessible surface: 625.218	Positive charged surface: 327.378	Negative charged surface: 297.84	Volume: 345.625
Hydrophobic surface: 543.325	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.