MMsINC Database Search


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

MMsINC code: MMs01062684

Type: Ionized
Formula: C₂₁H₁₃FNO₃S-

SMILES:

S1c2c(cccc2)C(=O)N(c2cc(ccc12)C(=O)[O-])Cc1ccccc1F

InChI:

InChI=1/C21H14FNO3S/c22-16-7-3-1-5-14(16)12-23-17-11-13(21(25)26)9-10-19(17)27-18-8-4-2-6-15(18)20(23)24/h1-11H,12H2,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3466 kcal/mol

Physical Properties
Molecular Weight: 378.403 g/mol	logS: -6.74137	SlogP: 3.7672	Reactive groups: 0

Topological Properties
Globularity: 0.241115	Sterimol/B1: 2.69393	Sterimol/B2: 4.38954	Sterimol/B3: 5.73286
Sterimol/B4: 7.96493	Sterimol/L: 13.8599

Surface and Volume Properties
Accessible surface: 576.097	Positive charged surface: 263.401	Negative charged surface: 312.696	Volume: 334.5
Hydrophobic surface: 429.663	Hydrophilic surface: 146.434

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs01062683
CHEMDIV-ZINC06919090