MMsINC Database Search


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

MMsINC code: MMs01466036

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)\C=C\C(=O)Nc1ccccc1

InChI:

InChI=1/C19H20N2O4S/c22-19(20-17-4-2-1-3-5-17)11-8-16-6-9-18(10-7-16)26(23,24)21-12-14-25-15-13-21/h1-11H,12-15H2,(H,20,22)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1542 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -4.06573	SlogP: 2.3594	Reactive groups: 0

Topological Properties
Globularity: 0.0278295	Sterimol/B1: 3.13963	Sterimol/B2: 4.26009	Sterimol/B3: 4.6253
Sterimol/B4: 4.71364	Sterimol/L: 20.4368

Surface and Volume Properties
Accessible surface: 626.552	Positive charged surface: 374.427	Negative charged surface: 252.125	Volume: 340.625
Hydrophobic surface: 512.864	Hydrophilic surface: 113.688

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.