MMsINC Database Search


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

MMsINC code: MMs00676912

Type: Neutral
Formula: C₁₉H₁₆FNO₅S

SMILES:

S1\C(=C\c2oc(cc2)-c2ccc(F)cc2)\C(=O)N(C(C(OCC)=O)C)C1=O

InChI:

InChI=1/C19H16FNO5S/c1-3-25-18(23)11(2)21-17(22)16(27-19(21)24)10-14-8-9-15(26-14)12-4-6-13(20)7-5-12/h4-11H,3H2,1-2H3/b16-10-/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6259 kcal/mol

Physical Properties
Molecular Weight: 389.403 g/mol	logS: -6.48899	SlogP: 4.0736	Reactive groups: 0

Topological Properties
Globularity: 0.0435678	Sterimol/B1: 2.60697	Sterimol/B2: 4.04909	Sterimol/B3: 5.49635
Sterimol/B4: 6.52431	Sterimol/L: 19.4456

Surface and Volume Properties
Accessible surface: 635.26	Positive charged surface: 336.091	Negative charged surface: 299.169	Volume: 339.375
Hydrophobic surface: 472.678	Hydrophilic surface: 162.582

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.