MMsINC Database Search


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MMsINC code: MMs00215406

Type: Neutral
Formula: C₂₀H₁₅ClN₄S

SMILES:

Clc1ccc(cc1)CSc1nnc(n1-c1ccccc1)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.127 kcal/mol

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

Topological Properties
Globularity: 0.0632223	Sterimol/B1: 2.53123	Sterimol/B2: 3.51809	Sterimol/B3: 3.81145
Sterimol/B4: 8.62549	Sterimol/L: 19.233

Surface and Volume Properties
Accessible surface: 622.594	Positive charged surface: 319.925	Negative charged surface: 302.67	Volume: 346.75
Hydrophobic surface: 542.652	Hydrophilic surface: 79.942

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.