MMsINC Database Search


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

MMsINC code: MMs00212542

Type: Neutral
Formula: C₁₉H₁₆F₃N₃O₂S

SMILES:

S(C(C(=O)NCc1occc1)C)c1nc(cc(n1)C(F)(F)F)-c1ccccc1

InChI:

InChI=1/C19H16F3N3O2S/c1-12(17(26)23-11-14-8-5-9-27-14)28-18-24-15(13-6-3-2-4-7-13)10-16(25-18)19(20,21)22/h2-10,12H,11H2,1H3,(H,23,26)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8734 kcal/mol

Physical Properties
Molecular Weight: 407.416 g/mol	logS: -7.53478	SlogP: 5.1303	Reactive groups: 0

Topological Properties
Globularity: 0.0377678	Sterimol/B1: 2.37244	Sterimol/B2: 5.09888	Sterimol/B3: 5.22833
Sterimol/B4: 5.67113	Sterimol/L: 20.2305

Surface and Volume Properties
Accessible surface: 661.243	Positive charged surface: 291.914	Negative charged surface: 363.764	Volume: 346.5
Hydrophobic surface: 430.861	Hydrophilic surface: 230.382

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.