MMsINC Database Search


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

MMsINC code: MMs00713217

Type: Ionized
Formula: C₁₉H₂₄N₃O₂S+

SMILES:

s1cccc1\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)NCC[NH+](C)C

InChI:

InChI=1/C19H23N3O2S/c1-14-6-8-15(9-7-14)18(23)21-17(13-16-5-4-12-25-16)19(24)20-10-11-22(2)3/h4-9,12-13H,10-11H2,1-3H3,(H,20,24)(H,21,23)/p+1/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8788 kcal/mol

Physical Properties
Molecular Weight: 358.486 g/mol	logS: -4.19694	SlogP: 1.08812	Reactive groups: 0

Topological Properties
Globularity: 0.0480674	Sterimol/B1: 3.22428	Sterimol/B2: 3.46631	Sterimol/B3: 6.73541
Sterimol/B4: 7.85948	Sterimol/L: 16.0717

Surface and Volume Properties
Accessible surface: 656.242	Positive charged surface: 424.609	Negative charged surface: 231.633	Volume: 357.125
Hydrophobic surface: 541.892	Hydrophilic surface: 114.35

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:

MMs00713216
CHEMBRIDGE-ZINC02678702