MMsINC Database Search


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MMsINC code: MMs01687895

Type: Neutral
Formula: C₁₉H₂₁FN₄S+2

SMILES:

s1cc(nc1-c1ccc(F)cc1)C[NH+]1CCN(CC1)c1[nH+]cccc1

InChI:

InChI=1/C19H19FN4S/c20-16-6-4-15(5-7-16)19-22-17(14-25-19)13-23-9-11-24(12-10-23)18-3-1-2-8-21-18/h1-8,14H,9-13H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.284 kcal/mol

Physical Properties
Molecular Weight: 356.469 g/mol	logS: -4.13445	SlogP: 1.9348	Reactive groups: 0

Topological Properties
Globularity: 0.0987859	Sterimol/B1: 2.43623	Sterimol/B2: 4.80022	Sterimol/B3: 5.51439
Sterimol/B4: 6.64488	Sterimol/L: 17.0771

Surface and Volume Properties
Accessible surface: 617.084	Positive charged surface: 402.117	Negative charged surface: 214.966	Volume: 342.75
Hydrophobic surface: 539.314	Hydrophilic surface: 77.77

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

MMs01687896
ENAMINE-ZINC06628004