MMsINC Database Search


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

MMsINC code: MMs01307002

Type: Neutral
Formula: C₂₀H₂₂F₃N₃O₄S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(F)(F)F)c1cc(ccc1)C(=O)NCCN1CCOCC1

InChI:

InChI=1/C20H22F3N3O4S/c21-20(22,23)16-4-2-5-17(14-16)25-31(28,29)18-6-1-3-15(13-18)19(27)24-7-8-26-9-11-30-12-10-26/h1-6,13-14,25H,7-12H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7537 kcal/mol

Physical Properties
Molecular Weight: 457.473 g/mol	logS: -4.43877	SlogP: 2.8797	Reactive groups: 0

Topological Properties
Globularity: 0.0567631	Sterimol/B1: 2.47855	Sterimol/B2: 4.57537	Sterimol/B3: 5.9574
Sterimol/B4: 6.37979	Sterimol/L: 19.1307

Surface and Volume Properties
Accessible surface: 696.578	Positive charged surface: 395.128	Negative charged surface: 301.45	Volume: 382.625
Hydrophobic surface: 456.99	Hydrophilic surface: 239.588

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01307003
ENAMINE-ZINC03209087