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MMsINC code: MMs02003761

Type: Ionized
Formula: C₂₀H₂₃FN₅OS+

SMILES:

S=C1Nc2ncccc2C(=O)N1CCC[NH+]1CCN(CC1)c1ccc(F)cc1

InChI:

InChI=1/C20H22FN5OS/c21-15-4-6-16(7-5-15)25-13-11-24(12-14-25)9-2-10-26-19(27)17-3-1-8-22-18(17)23-20(26)28/h1,3-8H,2,9-14H2,(H,22,23,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.38 kcal/mol

Physical Properties
Molecular Weight: 400.502 g/mol	logS: -4.36083	SlogP: 1.1685	Reactive groups: 0

Topological Properties
Globularity: 0.0344523	Sterimol/B1: 2.47446	Sterimol/B2: 3.21539	Sterimol/B3: 3.7207
Sterimol/B4: 8.19696	Sterimol/L: 20.7184

Surface and Volume Properties
Accessible surface: 663.147	Positive charged surface: 427.143	Negative charged surface: 236.004	Volume: 374.875
Hydrophobic surface: 483.266	Hydrophilic surface: 179.881

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

search links for this molecule:

Parent related molecule:

MMs02003760
IFLAB-ZINC02959812