MMsINC Database Search


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

MMsINC code: MMs01209243

Type: Neutral
Formula: C₁₈H₂₅FN₂O₂S

SMILES:

S1C(C)C(=O)N(CCN(C(C)C)C(=O)CC)C1c1cc(F)ccc1

InChI:

InChI=1/C18H25FN2O2S/c1-5-16(22)20(12(2)3)9-10-21-17(23)13(4)24-18(21)14-7-6-8-15(19)11-14/h6-8,11-13,18H,5,9-10H2,1-4H3/t13-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5798 kcal/mol

Physical Properties
Molecular Weight: 352.474 g/mol	logS: -3.99879	SlogP: 3.5307	Reactive groups: 0

Topological Properties
Globularity: 0.196096	Sterimol/B1: 3.38683	Sterimol/B2: 5.05732	Sterimol/B3: 5.48617
Sterimol/B4: 7.1998	Sterimol/L: 13.8618

Surface and Volume Properties
Accessible surface: 583.928	Positive charged surface: 356.494	Negative charged surface: 227.434	Volume: 339.75
Hydrophobic surface: 429.988	Hydrophilic surface: 153.94

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.