MMsINC Database Search


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

MMsINC code: MMs01212061

Type: Neutral
Formula: C₁₈H₁₇FN₂O₂S

SMILES:

S1CC(=O)N(C(C(=O)NC)c2ccccc2)C1c1ccc(F)cc1

InChI:

InChI=1/C18H17FN2O2S/c1-20-17(23)16(12-5-3-2-4-6-12)21-15(22)11-24-18(21)13-7-9-14(19)10-8-13/h2-10,16,18H,11H2,1H3,(H,20,23)/t16-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6501 kcal/mol

Physical Properties
Molecular Weight: 344.41 g/mol	logS: -4.68192	SlogP: 3.078	Reactive groups: 0

Topological Properties
Globularity: 0.260809	Sterimol/B1: 2.26046	Sterimol/B2: 4.16762	Sterimol/B3: 6.15916
Sterimol/B4: 7.26049	Sterimol/L: 13.6161

Surface and Volume Properties
Accessible surface: 538.317	Positive charged surface: 324.967	Negative charged surface: 213.349	Volume: 311.75
Hydrophobic surface: 440.108	Hydrophilic surface: 98.209

Pharmacophoric Properties
Hydrogen bond donors: 1	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.