MMsINC Database Search


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

MMsINC code: MMs02600329

Type: Neutral
Formula: C₁₉H₂₁FN₂O₂S

SMILES:

S(C(C(=O)Nc1ccc(F)cc1)C)CC(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C19H21FN2O2S/c1-3-14-4-8-16(9-5-14)21-18(23)12-25-13(2)19(24)22-17-10-6-15(20)7-11-17/h4-11,13H,3,12H2,1-2H3,(H,21,23)(H,22,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.106 kcal/mol

Physical Properties
Molecular Weight: 360.453 g/mol	logS: -6.18661	SlogP: 4.08697	Reactive groups: 0

Topological Properties
Globularity: 0.0227383	Sterimol/B1: 2.75111	Sterimol/B2: 4.2109	Sterimol/B3: 4.31016
Sterimol/B4: 4.86657	Sterimol/L: 21.9873

Surface and Volume Properties
Accessible surface: 649.576	Positive charged surface: 377.103	Negative charged surface: 272.473	Volume: 343.625
Hydrophobic surface: 503.857	Hydrophilic surface: 145.719

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.