MMsINC Database Search


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

MMsINC code: MMs01210014

Type: Neutral
Formula: C₁₄H₁₅FN₂O₂S

SMILES:

S1CC(=O)N(CC(=O)NC2CC2)C1c1cc(F)ccc1

InChI:

InChI=1/C14H15FN2O2S/c15-10-3-1-2-9(6-10)14-17(13(19)8-20-14)7-12(18)16-11-4-5-11/h1-3,6,11,14H,4-5,7-8H2,(H,16,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4379 kcal/mol

Physical Properties
Molecular Weight: 294.35 g/mol	logS: -3.4664	SlogP: 1.7738	Reactive groups: 0

Topological Properties
Globularity: 0.126805	Sterimol/B1: 2.47229	Sterimol/B2: 2.84069	Sterimol/B3: 4.66036
Sterimol/B4: 8.37939	Sterimol/L: 13.1999

Surface and Volume Properties
Accessible surface: 517.273	Positive charged surface: 294.234	Negative charged surface: 223.039	Volume: 265
Hydrophobic surface: 356.774	Hydrophilic surface: 160.499

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.