MMsINC Database Search


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

MMsINC code: MMs00113903

Type: Neutral
Formula: C₁₆H₁₆N₂O₄S

SMILES:

S(CC(OC)=O)C=1NC(=O)CC(C=1C#N)c1ccc(OC)cc1

InChI:

InChI=1/C16H16N2O4S/c1-21-11-5-3-10(4-6-11)12-7-14(19)18-16(13(12)8-17)23-9-15(20)22-2/h3-6,12H,7,9H2,1-2H3,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9512 kcal/mol

Physical Properties
Molecular Weight: 332.38 g/mol	logS: -3.96252	SlogP: 1.94008	Reactive groups: 1

Topological Properties
Globularity: 0.100753	Sterimol/B1: 2.22326	Sterimol/B2: 4.85963	Sterimol/B3: 5.11742
Sterimol/B4: 8.23048	Sterimol/L: 15.7393

Surface and Volume Properties
Accessible surface: 575.935	Positive charged surface: 361.737	Negative charged surface: 214.198	Volume: 299.5
Hydrophobic surface: 375.105	Hydrophilic surface: 200.83

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules: no related molecules available.