MMsINC Database Search


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MMsINC code: MMs01006024

Type: Neutral
Formula: C₂₁H₁₉ClN₄OS

SMILES:

Clc1ccccc1CNC(=O)CCc1nc2cccnc2n1Cc1sccc1

InChI:

InChI=1/C21H19ClN4OS/c22-17-7-2-1-5-15(17)13-24-20(27)10-9-19-25-18-8-3-11-23-21(18)26(19)14-16-6-4-12-28-16/h1-8,11-12H,9-10,13-14H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.162 kcal/mol

Physical Properties
Molecular Weight: 410.929 g/mol	logS: -5.67561	SlogP: 4.97627	Reactive groups: 0

Topological Properties
Globularity: 0.0644457	Sterimol/B1: 3.34455	Sterimol/B2: 4.51659	Sterimol/B3: 4.79086
Sterimol/B4: 7.18772	Sterimol/L: 17.8869

Surface and Volume Properties
Accessible surface: 676.386	Positive charged surface: 373.879	Negative charged surface: 302.507	Volume: 377.25
Hydrophobic surface: 594.112	Hydrophilic surface: 82.274

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

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Ions/Tautomers related molecules: no related molecules available.