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MMsINC code: MMs00627719

Type: Neutral
Formula: C₁₁H₁₇FN₃S+

SMILES:

S=C(Nc1cc(F)ccc1)NCC[NH+](C)C

InChI:

InChI=1/C11H16FN3S/c1-15(2)7-6-13-11(16)14-10-5-3-4-9(12)8-10/h3-5,8H,6-7H2,1-2H3,(H2,13,14,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0379 kcal/mol

Physical Properties
Molecular Weight: 242.342 g/mol	logS: -2.81331	SlogP: 0.2566	Reactive groups: 0

Topological Properties
Globularity: 0.0370096	Sterimol/B1: 2.19958	Sterimol/B2: 3.79585	Sterimol/B3: 4.36026
Sterimol/B4: 4.42127	Sterimol/L: 16.2404

Surface and Volume Properties
Accessible surface: 493.255	Positive charged surface: 329.709	Negative charged surface: 163.546	Volume: 237.625
Hydrophobic surface: 342.662	Hydrophilic surface: 150.593

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

MMs00627720
CHEMBRIDGE-ZINC00472805