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MMsINC code: MMs01732421

Type: Neutral
Formula: C₁₂H₁₇FN₃S+

SMILES:

S=C1NC[NH+](CN1c1ccc(F)cc1)CCC

InChI:

InChI=1/C12H16FN3S/c1-2-7-15-8-14-12(17)16(9-15)11-5-3-10(13)4-6-11/h3-6H,2,7-9H2,1H3,(H,14,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.5946 kcal/mol

Physical Properties
Molecular Weight: 254.353 g/mol	logS: -3.03308	SlogP: 0.7301	Reactive groups: 0

Topological Properties
Globularity: 0.105291	Sterimol/B1: 2.47533	Sterimol/B2: 3.05808	Sterimol/B3: 4.01154
Sterimol/B4: 7.27059	Sterimol/L: 14.1675

Surface and Volume Properties
Accessible surface: 472.559	Positive charged surface: 289.339	Negative charged surface: 183.22	Volume: 246.375
Hydrophobic surface: 341.508	Hydrophilic surface: 131.051

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01732422
IBS-ZINC00201965