MMsINC Database Search


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MMsINC code: MMs01333715

Type: Ionized
Formula: C₂₀H₂₄FN₄OS+

SMILES:

s1c2n(nc(c2cc1C(=O)N(C)C1CC[NH+](CC1)C)C)-c1ccc(F)cc1

InChI:

InChI=1/C20H23FN4OS/c1-13-17-12-18(19(26)24(3)15-8-10-23(2)11-9-15)27-20(17)25(22-13)16-6-4-14(21)5-7-16/h4-7,12,15H,8-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8044 kcal/mol

Physical Properties
Molecular Weight: 387.503 g/mol	logS: -5.03103	SlogP: 2.28362	Reactive groups: 0

Topological Properties
Globularity: 0.0269454	Sterimol/B1: 2.01043	Sterimol/B2: 3.55925	Sterimol/B3: 3.56236
Sterimol/B4: 9.65596	Sterimol/L: 19.2427

Surface and Volume Properties
Accessible surface: 647.565	Positive charged surface: 423.615	Negative charged surface: 219.358	Volume: 366.125
Hydrophobic surface: 563.633	Hydrophilic surface: 83.932

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01333714
ENAMINE-ZINC03256371