MMsINC Database Search


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MMsINC code: MMs01702784

Type: Ionized
Formula: C₁₆H₁₉FN₃O₂S+

SMILES:

s1cccc1C[NH+](CC(=O)NCC(=O)Nc1ccc(F)cc1)C

InChI:

InChI=1/C16H18FN3O2S/c1-20(10-14-3-2-8-23-14)11-16(22)18-9-15(21)19-13-6-4-12(17)5-7-13/h2-8H,9-11H2,1H3,(H,18,22)(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1066 kcal/mol

Physical Properties
Molecular Weight: 336.411 g/mol	logS: -3.50259	SlogP: 0.9232	Reactive groups: 0

Topological Properties
Globularity: 0.0214494	Sterimol/B1: 1.97596	Sterimol/B2: 3.43147	Sterimol/B3: 4.42555
Sterimol/B4: 4.96726	Sterimol/L: 21.2332

Surface and Volume Properties
Accessible surface: 607.522	Positive charged surface: 359.146	Negative charged surface: 248.376	Volume: 314.875
Hydrophobic surface: 483.185	Hydrophilic surface: 124.337

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs01702783
ENAMINE-ZINC06841195