MMsINC Database Search


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

MMsINC code: MMs00904089

Type: Neutral
Formula: C₁₉H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(C(=O)Nc2ccc(cc2)CC)c(F)cc1

InChI:

InChI=1/C19H21FN2O3S/c1-2-14-5-7-15(8-6-14)21-19(23)17-13-16(9-10-18(17)20)26(24,25)22-11-3-4-12-22/h5-10,13H,2-4,11-12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3002 kcal/mol

Physical Properties
Molecular Weight: 376.452 g/mol	logS: -5.10493	SlogP: 3.42487	Reactive groups: 0

Topological Properties
Globularity: 0.0662609	Sterimol/B1: 2.97545	Sterimol/B2: 3.29412	Sterimol/B3: 5.01479
Sterimol/B4: 7.55649	Sterimol/L: 17.5053

Surface and Volume Properties
Accessible surface: 624.467	Positive charged surface: 378.235	Negative charged surface: 246.232	Volume: 339.375
Hydrophobic surface: 510.874	Hydrophilic surface: 113.593

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.