MMsINC Database Search


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

MMsINC code: MMs01212690

Type: Neutral
Formula: C₁₈H₂₂F₂N₂O₂S

SMILES:

S1C(C)C(=O)N(CCN(C(=O)C2CC2)CC)C1c1ccc(F)cc1F

InChI:

InChI=1/C18H22F2N2O2S/c1-3-21(17(24)12-4-5-12)8-9-22-16(23)11(2)25-18(22)14-7-6-13(19)10-15(14)20/h6-7,10-12,18H,3-5,8-9H2,1-2H3/t11-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3409 kcal/mol

Physical Properties
Molecular Weight: 368.448 g/mol	logS: -4.06629	SlogP: 3.2813	Reactive groups: 0

Topological Properties
Globularity: 0.148617	Sterimol/B1: 2.3222	Sterimol/B2: 4.43949	Sterimol/B3: 6.27018
Sterimol/B4: 7.74101	Sterimol/L: 14.2045

Surface and Volume Properties
Accessible surface: 602.455	Positive charged surface: 346.013	Negative charged surface: 256.443	Volume: 337.375
Hydrophobic surface: 446.427	Hydrophilic surface: 156.028

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.