MMsINC Database Search


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MMsINC code: MMs00865457

Type: Neutral
Formula: C₂₂H₁₉N₅OS

SMILES:

S(CC(=O)N1CCc2c1cccc2)c1ncnc2n(ncc12)-c1ccccc1C

InChI:

InChI=1/C22H19N5OS/c1-15-6-2-4-8-18(15)27-21-17(12-25-27)22(24-14-23-21)29-13-20(28)26-11-10-16-7-3-5-9-19(16)26/h2-9,12,14H,10-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.909 kcal/mol

Physical Properties
Molecular Weight: 401.494 g/mol	logS: -6.62027	SlogP: 3.80529	Reactive groups: 0

Topological Properties
Globularity: 0.0200454	Sterimol/B1: 2.33499	Sterimol/B2: 2.98885	Sterimol/B3: 4.32774
Sterimol/B4: 6.90756	Sterimol/L: 19.4422

Surface and Volume Properties
Accessible surface: 663.599	Positive charged surface: 410.542	Negative charged surface: 247.69	Volume: 372.5
Hydrophobic surface: 540.875	Hydrophilic surface: 122.724

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.