MMsINC Database Search


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

MMsINC code: MMs00607632

Type: Neutral
Formula: C₁₃H₁₉FN₃S+

SMILES:

S=C(Nc1ccccc1F)N1CC[NH+](CC1)CC

InChI:

InChI=1/C13H18FN3S/c1-2-16-7-9-17(10-8-16)13(18)15-12-6-4-3-5-11(12)14/h3-6H,2,7-10H2,1H3,(H,15,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9002 kcal/mol

Physical Properties
Molecular Weight: 268.38 g/mol	logS: -3.42031	SlogP: 0.7429	Reactive groups: 0

Topological Properties
Globularity: 0.123002	Sterimol/B1: 2.03651	Sterimol/B2: 3.37141	Sterimol/B3: 4.24567
Sterimol/B4: 7.79014	Sterimol/L: 14.0483

Surface and Volume Properties
Accessible surface: 493.067	Positive charged surface: 316.553	Negative charged surface: 176.514	Volume: 262.75
Hydrophobic surface: 368.946	Hydrophilic surface: 124.121

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00607633
CHEMBRIDGE-ZINC00316157