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MMsINC code: MMs01198549

Type: Ionized
Formula: C₂₁H₂₉FN₅OS+

SMILES:

s1nc(nc1N1CC[NH+](CC1)CCNC(=O)C1CCCC1)Cc1ccc(F)cc1

InChI:

InChI=1/C21H28FN5OS/c22-18-7-5-16(6-8-18)15-19-24-21(29-25-19)27-13-11-26(12-14-27)10-9-23-20(28)17-3-1-2-4-17/h5-8,17H,1-4,9-15H2,(H,23,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2772 kcal/mol

Physical Properties
Molecular Weight: 418.561 g/mol	logS: -4.71444	SlogP: 1.27927	Reactive groups: 0

Topological Properties
Globularity: 0.0325858	Sterimol/B1: 3.69216	Sterimol/B2: 3.86515	Sterimol/B3: 4.4731
Sterimol/B4: 5.05669	Sterimol/L: 22.5608

Surface and Volume Properties
Accessible surface: 733.885	Positive charged surface: 561.567	Negative charged surface: 172.318	Volume: 405
Hydrophobic surface: 629.337	Hydrophilic surface: 104.548

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01198548
COMGENEX-ZINC06739675