MMsINC Database Search


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

MMsINC code: MMs00760575

Type: Neutral
Formula: C₂₁H₁₈FNO₄S

SMILES:

s1cc(-c2ccc(OC)cc2)c(C(OCC)=O)c1NC(=O)c1ccc(F)cc1

InChI:

InChI=1/C21H18FNO4S/c1-3-27-21(25)18-17(13-6-10-16(26-2)11-7-13)12-28-20(18)23-19(24)14-4-8-15(22)9-5-14/h4-12H,3H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.924 kcal/mol

Physical Properties
Molecular Weight: 399.442 g/mol	logS: -6.80056	SlogP: 4.9918	Reactive groups: 0

Topological Properties
Globularity: 0.051176	Sterimol/B1: 2.12594	Sterimol/B2: 2.52557	Sterimol/B3: 5.01266
Sterimol/B4: 9.08009	Sterimol/L: 19.4584

Surface and Volume Properties
Accessible surface: 659.398	Positive charged surface: 366.877	Negative charged surface: 292.521	Volume: 359.25
Hydrophobic surface: 568.865	Hydrophilic surface: 90.533

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.