MMsINC Database Search


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

MMsINC code: MMs01261144

Type: Ionized
Formula: C₁₉H₂₃N₄O₂S+

SMILES:

S(CC(=O)c1[nH]ccc1)C1=Nc2c(cccc2)C(=O)N1CCC[NH+](C)C

InChI:

InChI=1/C19H22N4O2S/c1-22(2)11-6-12-23-18(25)14-7-3-4-8-15(14)21-19(23)26-13-17(24)16-9-5-10-20-16/h3-5,7-10,20H,6,11-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0797 kcal/mol

Physical Properties
Molecular Weight: 371.485 g/mol	logS: -3.90396	SlogP: 1.6087	Reactive groups: 0

Topological Properties
Globularity: 0.035774	Sterimol/B1: 2.91924	Sterimol/B2: 3.37735	Sterimol/B3: 3.4727
Sterimol/B4: 11.2087	Sterimol/L: 17.1018

Surface and Volume Properties
Accessible surface: 666.311	Positive charged surface: 441.804	Negative charged surface: 224.507	Volume: 359.25
Hydrophobic surface: 456.799	Hydrophilic surface: 209.512

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01261143
ENAMINE-ZINC02629330