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MMsINC code: MMs00510582

Type: Neutral
Formula: C₂₁H₂₂N₇S+

SMILES:

S(c1[nH+]ccn1C)c1nc(nc(n1)Nc1ccccc1C)Nc1ccccc1C

InChI:

InChI=1/C21H21N7S/c1-14-8-4-6-10-16(14)23-18-25-19(24-17-11-7-5-9-15(17)2)27-20(26-18)29-21-22-12-13-28(21)3/h4-13H,1-3H3,(H2,23,24,25,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.8227 kcal/mol

Physical Properties
Molecular Weight: 404.522 g/mol	logS: -7.73784	SlogP: 4.63864	Reactive groups: 0

Topological Properties
Globularity: 0.0320824	Sterimol/B1: 2.40065	Sterimol/B2: 4.16973	Sterimol/B3: 5.20158
Sterimol/B4: 11.178	Sterimol/L: 15.4278

Surface and Volume Properties
Accessible surface: 709.749	Positive charged surface: 477.757	Negative charged surface: 231.993	Volume: 389.875
Hydrophobic surface: 567.273	Hydrophilic surface: 142.476

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs00510583
CHEMBLOCK-ZINC01024909