MMsINC Database Search


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MMsINC code: MMs02645080

Type: Ionized
Formula: C₁₅H₁₉FN₃O₂S+

SMILES:

S(=O)(=O)(NCC([NH+](C)C)c1cccnc1)c1ccc(F)cc1

InChI:

InChI=1/C15H18FN3O2S/c1-19(2)15(12-4-3-9-17-10-12)11-18-22(20,21)14-7-5-13(16)6-8-14/h3-10,15,18H,11H2,1-2H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.774 kcal/mol

Physical Properties
Molecular Weight: 324.4 g/mol	logS: -1.9011	SlogP: 0.4803	Reactive groups: 0

Topological Properties
Globularity: 0.268365	Sterimol/B1: 2.48921	Sterimol/B2: 4.67488	Sterimol/B3: 4.70131
Sterimol/B4: 6.61356	Sterimol/L: 13.3687

Surface and Volume Properties
Accessible surface: 516.935	Positive charged surface: 329.235	Negative charged surface: 187.7	Volume: 298.875
Hydrophobic surface: 386.976	Hydrophilic surface: 129.959

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

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:

MMs02645079
PUBCHEM-ZINC00245629