MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01441536

Type: Neutral
Formula: C₂₂H₂₁N₅OS

SMILES:

s1cccc1CNC(=O)CN(CC)c1nc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C22H21N5OS/c1-2-27(15-20(28)24-14-17-8-6-12-29-17)22-18-9-3-4-10-19(18)25-21(26-22)16-7-5-11-23-13-16/h3-13H,2,14-15H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.905 kcal/mol

Physical Properties
Molecular Weight: 403.51 g/mol	logS: -5.87496	SlogP: 4.1624	Reactive groups: 0

Topological Properties
Globularity: 0.114531	Sterimol/B1: 2.56672	Sterimol/B2: 4.48158	Sterimol/B3: 6.97268
Sterimol/B4: 9.30125	Sterimol/L: 17.3408

Surface and Volume Properties
Accessible surface: 693.423	Positive charged surface: 420.842	Negative charged surface: 264.07	Volume: 386.125
Hydrophobic surface: 583.604	Hydrophilic surface: 109.819

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.