MMsINC Database Search


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MMsINC code: MMs01006032

Type: Neutral
Formula: C₂₀H₁₇ClN₄OS

SMILES:

Clc1ccc(NC(=O)CCc2nc3cccnc3n2Cc2sccc2)cc1

InChI:

InChI=1/C20H17ClN4OS/c21-14-5-7-15(8-6-14)23-19(26)10-9-18-24-17-4-1-11-22-20(17)25(18)13-16-3-2-12-27-16/h1-8,11-12H,9-10,13H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9614 kcal/mol

Physical Properties
Molecular Weight: 396.902 g/mol	logS: -5.73157	SlogP: 5.03217	Reactive groups: 0

Topological Properties
Globularity: 0.039222	Sterimol/B1: 2.35608	Sterimol/B2: 3.03238	Sterimol/B3: 3.91213
Sterimol/B4: 9.38607	Sterimol/L: 18.9035

Surface and Volume Properties
Accessible surface: 647.373	Positive charged surface: 349.006	Negative charged surface: 298.367	Volume: 359
Hydrophobic surface: 571.815	Hydrophilic surface: 75.558

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.