MMsINC Database Search


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

MMsINC code: MMs01725020

Type: Ionized
Formula: C₁₄H₂₂N₃O₂S+

SMILES:

S(=O)(=O)(NC)Cc1cc2c([nH]cc2CC[NH+](C)C)cc1

InChI:

InChI=1/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1369 kcal/mol

Physical Properties
Molecular Weight: 296.415 g/mol	logS: -1.36533	SlogP: 0.17047	Reactive groups: 0

Topological Properties
Globularity: 0.0810609	Sterimol/B1: 2.52172	Sterimol/B2: 3.28273	Sterimol/B3: 3.7842
Sterimol/B4: 8.15431	Sterimol/L: 13.7782

Surface and Volume Properties
Accessible surface: 544.775	Positive charged surface: 415.187	Negative charged surface: 124.305	Volume: 288.25
Hydrophobic surface: 364.929	Hydrophilic surface: 179.846

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

Parent related molecule:

MMs01725019
FDA-ZINC00014360