MMsINC Database Search


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

MMsINC code: MMs01035630

Type: Neutral
Formula: C₂₀H₁₆FNO₄S

SMILES:

s1c(cc(NC(=O)c2cc(F)ccc2)c1C(O)=O)-c1ccc(OCC)cc1

InChI:

InChI=1/C20H16FNO4S/c1-2-26-15-8-6-12(7-9-15)17-11-16(18(27-17)20(24)25)22-19(23)13-4-3-5-14(21)10-13/h3-11H,2H2,1H3,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.297 kcal/mol

Physical Properties
Molecular Weight: 385.415 g/mol	logS: -6.19869	SlogP: 4.9034	Reactive groups: 0

Topological Properties
Globularity: 0.0035607	Sterimol/B1: 2.40761	Sterimol/B2: 2.4313	Sterimol/B3: 4.11882
Sterimol/B4: 8.65249	Sterimol/L: 18.934

Surface and Volume Properties
Accessible surface: 631.014	Positive charged surface: 324.242	Negative charged surface: 306.771	Volume: 339.5
Hydrophobic surface: 482.474	Hydrophilic surface: 148.54

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01035631
CHEMDIV-ZINC06808149