MMsINC Database Search


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

MMsINC code: MMs02520755

Type: Ionized
Formula: C₁₄H₁₈N₃OS+

SMILES:

s1cccc1C(=O)NCC([NH+](C)C)c1cccnc1

InChI:

InChI=1/C14H17N3OS/c1-17(2)12(11-5-3-7-15-9-11)10-16-14(18)13-6-4-8-19-13/h3-9,12H,10H2,1-2H3,(H,16,18)/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2356 kcal/mol

Physical Properties
Molecular Weight: 276.384 g/mol	logS: -1.72094	SlogP: 0.8542	Reactive groups: 0

Topological Properties
Globularity: 0.10009	Sterimol/B1: 2.27725	Sterimol/B2: 2.99738	Sterimol/B3: 5.36949
Sterimol/B4: 5.88658	Sterimol/L: 15.9021

Surface and Volume Properties
Accessible surface: 508.942	Positive charged surface: 345.582	Negative charged surface: 163.36	Volume: 273
Hydrophobic surface: 423.662	Hydrophilic surface: 85.28

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02520754
NIH-ZINC00245589