MMsINC Database Search


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MMsINC code: MMs00789772

Type: Neutral
Formula: C₂₁H₁₉N₅OS

SMILES:

s1cccc1CNc1nc(nn1C(=O)CCc1ccccc1)-c1cccnc1

InChI:

InChI=1/C21H19N5OS/c27-19(11-10-16-6-2-1-3-7-16)26-21(23-15-18-9-5-13-28-18)24-20(25-26)17-8-4-12-22-14-17/h1-9,12-14H,10-11,15H2,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8408 kcal/mol

Physical Properties
Molecular Weight: 389.483 g/mol	logS: -5.37628	SlogP: 4.55307	Reactive groups: 0

Topological Properties
Globularity: 0.0529149	Sterimol/B1: 3.613	Sterimol/B2: 3.91158	Sterimol/B3: 6.71792
Sterimol/B4: 9.5567	Sterimol/L: 16.7588

Surface and Volume Properties
Accessible surface: 699.462	Positive charged surface: 415.041	Negative charged surface: 284.421	Volume: 369.125
Hydrophobic surface: 610.823	Hydrophilic surface: 88.639

Pharmacophoric Properties
Hydrogen bond donors: 1	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.