MMsINC Database Search


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

MMsINC code: MMs01664194

Type: Ionized
Formula: C₁₇H₂₈N₃O₂S+

SMILES:

S(C)c1ccccc1NC(=O)C([NH+](CC(=O)NC(C)C)CC)C

InChI:

InChI=1/C17H27N3O2S/c1-6-20(11-16(21)18-12(2)3)13(4)17(22)19-14-9-7-8-10-15(14)23-5/h7-10,12-13H,6,11H2,1-5H3,(H,18,21)(H,19,22)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1452 kcal/mol

Physical Properties
Molecular Weight: 338.496 g/mol	logS: -3.96328	SlogP: 1.1649	Reactive groups: 0

Topological Properties
Globularity: 0.102725	Sterimol/B1: 2.20558	Sterimol/B2: 2.41866	Sterimol/B3: 6.08885
Sterimol/B4: 8.61307	Sterimol/L: 17.5969

Surface and Volume Properties
Accessible surface: 649.83	Positive charged surface: 422.011	Negative charged surface: 227.819	Volume: 349.875
Hydrophobic surface: 479.18	Hydrophilic surface: 170.65

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01664193
ENAMINE-ZINC06507223