MMsINC Database Search


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MMsINC code: MMs01976004

Type: Neutral
Formula: C₁₈H₂₂FN₄S+

SMILES:

s1cc(c2c1ncnc2NCC[NH+](CC)CC)-c1ccc(F)cc1

InChI:

InChI=1/C18H21FN4S/c1-3-23(4-2)10-9-20-17-16-15(11-24-18(16)22-12-21-17)13-5-7-14(19)8-6-13/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,20,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7948 kcal/mol

Physical Properties
Molecular Weight: 345.466 g/mol	logS: -5.90967	SlogP: 2.834	Reactive groups: 0

Topological Properties
Globularity: 0.111983	Sterimol/B1: 2.12973	Sterimol/B2: 5.51186	Sterimol/B3: 5.93466
Sterimol/B4: 7.03858	Sterimol/L: 15.0529

Surface and Volume Properties
Accessible surface: 600.293	Positive charged surface: 385.483	Negative charged surface: 210.658	Volume: 334.5
Hydrophobic surface: 462.104	Hydrophilic surface: 138.189

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules

MMs01976005
IFLAB-ZINC00149262