MMsINC Database Search


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

MMsINC code: MMs00192572

Type: Neutral
Formula: C₁₉H₁₈N₂O₃S

SMILES:

S1\C(=C\c2oc(cc2)-c2ccccc2C)\C(=O)N=C1N1CCOCC1

InChI:

InChI=1/C19H18N2O3S/c1-13-4-2-3-5-15(13)16-7-6-14(24-16)12-17-18(22)20-19(25-17)21-8-10-23-11-9-21/h2-7,12H,8-11H2,1H3/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8439 kcal/mol

Physical Properties
Molecular Weight: 354.43 g/mol	logS: -5.99159	SlogP: 3.55752	Reactive groups: 0

Topological Properties
Globularity: 0.0462507	Sterimol/B1: 2.43896	Sterimol/B2: 3.44884	Sterimol/B3: 5.13977
Sterimol/B4: 6.9955	Sterimol/L: 17.1498

Surface and Volume Properties
Accessible surface: 599.074	Positive charged surface: 393.56	Negative charged surface: 205.514	Volume: 328.875
Hydrophobic surface: 490.756	Hydrophilic surface: 108.318

Pharmacophoric Properties
Hydrogen bond donors: 0	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.