MMsINC Database Search


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MMsINC code: MMs01005891

Type: Neutral
Formula: C₂₂H₂₂N₄OS

SMILES:

s1ccc(C)c1CCNC(=O)CCc1nc2cccnc2n1-c1ccccc1

InChI:

InChI=1/C22H22N4OS/c1-16-12-15-28-19(16)11-14-23-21(27)10-9-20-25-18-8-5-13-24-22(18)26(20)17-6-3-2-4-7-17/h2-8,12-13,15H,9-11,14H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7845 kcal/mol

Physical Properties
Molecular Weight: 390.511 g/mol	logS: -5.21922	SlogP: 4.08186	Reactive groups: 0

Topological Properties
Globularity: 0.0451613	Sterimol/B1: 3.62155	Sterimol/B2: 3.67163	Sterimol/B3: 3.7793
Sterimol/B4: 8.60502	Sterimol/L: 19.6244

Surface and Volume Properties
Accessible surface: 693.222	Positive charged surface: 421.341	Negative charged surface: 271.88	Volume: 381.375
Hydrophobic surface: 613.318	Hydrophilic surface: 79.904

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.