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MMsINC code: MMs00607621

Type: Neutral
Formula: C₁₁H₁₇FN₃S+

SMILES:

S=C(Nc1ccc(F)cc1)NCC[NH+](C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8378 kcal/mol

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

Topological Properties
Globularity: 0.0210594	Sterimol/B1: 2.72257	Sterimol/B2: 3.06638	Sterimol/B3: 3.57622
Sterimol/B4: 5.29539	Sterimol/L: 16.5902

Surface and Volume Properties
Accessible surface: 491.093	Positive charged surface: 333.212	Negative charged surface: 157.881	Volume: 239.25
Hydrophobic surface: 342.028	Hydrophilic surface: 149.065

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

MMs00607622
CHEMBRIDGE-ZINC00316122