MMsINC Database Search


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

MMsINC code: MMs01520534

Type: Neutral
Formula: C₁₉H₁₇FN₂O₃S

SMILES:

S(CCC(N1C(=O)c2c(cccc2)C1=O)C(=O)Nc1ccc(F)cc1)C

InChI:

InChI=1/C19H17FN2O3S/c1-26-11-10-16(17(23)21-13-8-6-12(20)7-9-13)22-18(24)14-4-2-3-5-15(14)19(22)25/h2-9,16H,10-11H2,1H3,(H,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.428 kcal/mol

Physical Properties
Molecular Weight: 372.42 g/mol	logS: -5.41979	SlogP: 3.1821	Reactive groups: 0

Topological Properties
Globularity: 0.0814694	Sterimol/B1: 2.38143	Sterimol/B2: 3.75864	Sterimol/B3: 4.50604
Sterimol/B4: 10.2537	Sterimol/L: 15.8007

Surface and Volume Properties
Accessible surface: 622.164	Positive charged surface: 317.867	Negative charged surface: 304.297	Volume: 332.125
Hydrophobic surface: 495.761	Hydrophilic surface: 126.403

Pharmacophoric Properties
Hydrogen bond donors: 1	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.