MMsINC Database Search


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

MMsINC code: MMs01716216

Type: Neutral
Formula: C₁₉H₁₈N₂O₄S

SMILES:

s1c(C(OCC)=O)c(cc1NC(=O)c1c(noc1C)-c1ccccc1)C

InChI:

InChI=1/C19H18N2O4S/c1-4-24-19(23)17-11(2)10-14(26-17)20-18(22)15-12(3)25-21-16(15)13-8-6-5-7-9-13/h5-10H,4H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5163 kcal/mol

Physical Properties
Molecular Weight: 370.429 g/mol	logS: -5.69713	SlogP: 4.44894	Reactive groups: 0

Topological Properties
Globularity: 0.187596	Sterimol/B1: 2.08961	Sterimol/B2: 4.97556	Sterimol/B3: 7.16203
Sterimol/B4: 8.04696	Sterimol/L: 15.602

Surface and Volume Properties
Accessible surface: 644.985	Positive charged surface: 352.387	Negative charged surface: 292.598	Volume: 340.375
Hydrophobic surface: 533.363	Hydrophilic surface: 111.622

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.