MMsINC Database Search


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

MMsINC code: MMs02780877

Type: Ionized
Formula: C₂₀H₁₉N₂O₃S-

SMILES:

S=C(Nc1ccc(cc1)C(=O)[O-])NC(=O)\C=C\c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H20N2O3S/c1-13(2)15-6-3-14(4-7-15)5-12-18(23)22-20(26)21-17-10-8-16(9-11-17)19(24)25/h3-13H,1-2H3,(H,24,25)(H2,21,22,23,26)/p-1/b12-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.02 kcal/mol

Physical Properties
Molecular Weight: 367.449 g/mol	logS: -7.05839	SlogP: 2.6999	Reactive groups: 0

Topological Properties
Globularity: 0.0266898	Sterimol/B1: 2.25169	Sterimol/B2: 3.66875	Sterimol/B3: 4.45867
Sterimol/B4: 5.94697	Sterimol/L: 21.9887

Surface and Volume Properties
Accessible surface: 667.784	Positive charged surface: 339.203	Negative charged surface: 328.581	Volume: 352.875
Hydrophobic surface: 414.813	Hydrophilic surface: 252.971

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

MMs02780876
PUBCHEM-ZINC01160237