MMsINC Database Search


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

MMsINC code: MMs00268823

Type: Neutral
Formula: C₂₅H₂₅FN₂OS

SMILES:

S=C(Nc1ccc(F)cc1)N1CCC(CC1)C(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H25FN2OS/c26-22-11-13-23(14-12-22)27-24(30)28-17-15-21(16-18-28)25(29,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,21,29H,15-18H2,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.212 kcal/mol

Physical Properties
Molecular Weight: 420.552 g/mol	logS: -7.03273	SlogP: 5.4821	Reactive groups: 0

Topological Properties
Globularity: 0.128742	Sterimol/B1: 2.50124	Sterimol/B2: 3.60111	Sterimol/B3: 4.65678
Sterimol/B4: 9.79132	Sterimol/L: 16.5066

Surface and Volume Properties
Accessible surface: 667.086	Positive charged surface: 357.383	Negative charged surface: 309.703	Volume: 403.5
Hydrophobic surface: 565.611	Hydrophilic surface: 101.475

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.