MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00717472

Type: Neutral
Formula: C₁₂H₁₉FN₃S+

SMILES:

S=C(Nc1ccccc1F)NCCC[NH+](C)C

InChI:

InChI=1/C12H18FN3S/c1-16(2)9-5-8-14-12(17)15-11-7-4-3-6-10(11)13/h3-4,6-7H,5,8-9H2,1-2H3,(H2,14,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5816 kcal/mol

Physical Properties
Molecular Weight: 256.369 g/mol	logS: -3.01508	SlogP: 0.6467	Reactive groups: 0

Topological Properties
Globularity: 0.0200832	Sterimol/B1: 2.15936	Sterimol/B2: 3.93746	Sterimol/B3: 3.97249
Sterimol/B4: 4.58838	Sterimol/L: 17.4658

Surface and Volume Properties
Accessible surface: 520.743	Positive charged surface: 362.793	Negative charged surface: 157.949	Volume: 255.875
Hydrophobic surface: 373.635	Hydrophilic surface: 147.108

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00717473
CHEMBRIDGE-ZINC02812615